N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline

C136H115N19O2 — CID 157261884

IUPACN-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCOC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccccc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1NC=O
InChIInChI=1S/C24H20N4O.3C23H19N3.C22H17N3.C21H21N3O/c1-16-19(7-5-8-22(16)25)21-14-28(24-11-10-18(26-2)12-20(21)24)13-17-6-3-4-9-23(17)27-15-29;2*1-16-5-3-6-17(11-16)14-26-15-22(18-7-4-8-19(24)12-18)21-13-20(25-2)9-10-23(21)26;1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26;1-24-19-10-11-22-20(13-19)21(17-8-5-9-18(23)12-17)15-25(22)14-16-6-3-2-4-7-16;1-23-18-7-8-21-19(11-18)20(16-5-2-6-17(22)10-16)13-24(21)12-15-4-3-9-25-14-15/h3-12,14-15H,13,25H2,1H3,(H,27,29);3*3-13,15H,14,24H2,1H3;2-13,15H,14,23H2;2,5-8,10-11,13,15H,3-4,9,12,14,22H2
InChIKeyAXOCWBAUEAMRSU-UHFFFAOYSA-N
MW2047.55 g/mol
LogP33.12
Rot. Bonds20

About N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline

N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline (PubChem CID 157261884) has the molecular formula C136H115N19O2 and a molecular weight of 2047.55 g/mol. Its IUPAC name is N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline.

Molecular Properties

Compound NameN-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline
PubChem CID157261884
Molecular FormulaC136H115N19O2
Molecular Weight2047.55 g/mol
Exact Mass2045.95
IUPAC NameN-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCOC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccccc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1NC=O
InChIInChI=1S/C24H20N4O.3C23H19N3.C22H17N3.C21H21N3O/c1-16-19(7-5-8-22(16)25)21-14-28(24-11-10-18(26-2)12-20(21)24)13-17-6-3-4-9-23(17)27-15-29;2*1-16-5-3-6-17(11-16)14-26-15-22(18-7-4-8-19(24)12-18)21-13-20(25-2)9-10-23(21)26;1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26;1-24-19-10-11-22-20(13-19)21(17-8-5-9-18(23)12-17)15-25(22)14-16-6-3-2-4-7-16;1-23-18-7-8-21-19(11-18)20(16-5-2-6-17(22)10-16)13-24(21)12-15-4-3-9-25-14-15/h3-12,14-15H,13,25H2,1H3,(H,27,29);3*3-13,15H,14,24H2,1H3;2-13,15H,14,23H2;2,5-8,10-11,13,15H,3-4,9,12,14,22H2
InChIKeyAXOCWBAUEAMRSU-UHFFFAOYSA-N
XLogP33.12
TPSA250.19 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002047.55
LogP ≤ 533.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline with MolForge

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Related Compounds

N-[1-[[4-(oxolan-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide;N-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]acetamide;N-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide;N-[1-[(4-propylphenyl)methyl]indol-5-yl]acetamide;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 159016114
1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylindole;3-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole
CID 157588020
cis-(1S,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;bis(4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine);trans-(1R,3R)-3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 157761031
3-(2,3-Dimethylphenyl)-1-(4-fluorophenyl)-5-isocyanoindole;3-(2,3-dimethylphenyl)-5-isocyano-6-methyl-1-piperidin-4-ylindole;3-(2,3-dimethylphenyl)-5-isocyano-1-(oxan-4-yl)indole;3-(2,3-dimethylphenyl)-5-isocyano-1-(oxolan-3-yl)indole;5-isocyano-3-(3-methylphenyl)-1-phenylindole
CID 157803937
1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea;N-methyl-N-[1-[(4-propan-2-ylphenyl)methyl]indol-5-yl]acetamide;1-methyl-3-[1-[(4-propan-2-ylphenyl)methyl]indol-5-yl]urea;N-[1-[(4-propylphenyl)methyl]indol-5-yl]acetamide
CID 158133072
azane;benzene;1,1-dimethylcyclopentane;N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(1-methyl-1-benzazonin-5-yl)-N-(4-methylphenyl)fluoren-2-amine;methanamine;N-methyl-9-phenylcarbazol-3-amine;N-methyl-4-(9-phenylcarbazol-3-yl)aniline;oxolane;N,7,7-trimethyl-5-phenylindeno[2,1-b]carbazol-9-amine;trihydrate
CID 158154434
methane;bis(2-propan-2-yl-1H-indole);bis(3-propan-2-yl-1H-indole);4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole
CID 158252755
methyl 3-[4-(1-methoxycarbonyl-5-methylindol-3-yl)-1-methylpyrrol-3-yl]-5-methylindole-1-carboxylate;5-methyl-3-[1-methyl-4-(5-methyl-1H-indol-3-yl)pyrrol-3-yl]-1H-indole;methyl 5-methyl-3-[1-methyl-4-(5-methyl-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate
CID 158436624
1-(2-Propan-2-ylindol-1-yl)prop-2-en-1-one;1-(3-propan-2-ylindol-1-yl)prop-2-en-1-one;1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one;1-(5-propan-2-ylindol-1-yl)prop-2-en-1-one;1-(6-propan-2-ylindol-1-yl)prop-2-en-1-one;1-(7-propan-2-ylindol-1-yl)prop-2-en-1-one
CID 158534635
7,12-dihydroindeno[1,2-a]carbazole;3-(2,3-dihydro-1H-indol-2-yl)-1H-indole;2-ethoxy-N,N-dimethylpropan-1-amine;1H-indole;bis(2-(1H-indol-3-yl)-1H-indole)
CID 158603426
1,2-dimethyl-3-propan-2-ylindole;ethane;3-ethyl-1,2-dimethylindole;tris(3-ethyl-1H-indole);tris(3-ethyl-1-methylindole);3-ethyl-2-methyl-1H-indole;methoxymethane;1-methyl-3-propan-2-ylindole;tris(3-propan-2-yl-1H-indole)
CID 158728104
3-[1-(Cyclobutylmethyl)-5-isocyanoindol-3-yl]-2-methylaniline;3-[1-(cyclohexylmethyl)-5-isocyanoindol-3-yl]aniline;3-[1-(cyclopentylmethyl)-5-isocyanoindol-3-yl]aniline;3-[3-(2,3-dimethylphenyl)-5-isocyanoindol-1-yl]propanamide;3-[5-isocyano-1-[2-(1-methylcyclopropyl)ethyl]indol-3-yl]-2-methylaniline;3-[5-isocyano-1-[(1-methylcyclopropyl)methyl]indol-3-yl]-2-methylaniline;methyl 3-[3-(2,3-dimethylphenyl)-5-isocyanoindol-1-yl]propanoate
CID 158837846

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline?
The IUPAC name of N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline (CID 157261884) is N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline.
What is the SMILES notation for N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline?
The canonical SMILES for N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCOC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(C)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccccc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1NC=O.
What is the InChIKey of N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline?
The InChIKey is AXOCWBAUEAMRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O.3C23H19N3.C22H17N3.C21H21N3O/c1-16-19(7-5-8-22(16)25)21-14-28(24-11-10-18(26-2)12-20(21)24)13-17-6-3-4-9-23(17)27-15-29;2*1-16-5-3-6-17(11-16)14-26-15-22(18-7-4-8-19(24)12-18)21-13-20(25-2)9-10-23(21)26;1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26;1-24-19-10-11-22-20(13-19)21(17-8-5-9-18(23)12-17)15-25(22)14-16-6-3-2-4-7-16;1-23-18-7-8-21-19(11-18)20(16-5-2-6-17(22)10-16)13-24(21)12-15-4-3-9-25-14-15/h3-12,14-15H,13,25H2,1H3,(H,27,29);3*3-13,15H,14,24H2,1H3;2-13,15H,14,23H2;2,5-8,10-11,13,15H,3-4,9,12,14,22H2.
What are the key properties of N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline?
N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline has a molecular weight of 2047.55 g/mol, XLogP of 33.12, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline is sourced from PubChem (CID 157261884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).