[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)

C141H120N18O3 — CID 159585120

IUPAC[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[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)cn2Cc1ccccc1CO.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1CO
InChIInChI=1S/C25H23N3O.C24H21N3O.C23H19N3O.3C23H19N3/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29;1-16-20(8-5-9-23(16)25)22-14-27(13-17-6-3-4-7-18(17)15-28)24-11-10-19(26-2)12-21(22)24;1-25-20-9-10-23-21(12-20)22(16-7-4-8-19(24)11-16)14-26(23)13-17-5-2-3-6-18(17)15-27;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;2*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/h4-12,14,29H,13,15,26H2,1-2H3;3-12,14,28H,13,15,25H2,1H3;2-12,14,27H,13,15,24H2;3*3-13,15H,14,24H2,1H3
InChIKeyMJNBSAVBYRZDCR-UHFFFAOYSA-N
MW2114.63 g/mol
LogP33.26
Rot. Bonds21

About [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)

[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) (PubChem CID 159585120) has the molecular formula C141H120N18O3 and a molecular weight of 2114.63 g/mol. Its IUPAC name is [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline).

Molecular Properties

Compound Name[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)
PubChem CID159585120
Molecular FormulaC141H120N18O3
Molecular Weight2114.63 g/mol
Exact Mass2112.98
IUPAC Name[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[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)cn2Cc1ccccc1CO.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1CO
InChIInChI=1S/C25H23N3O.C24H21N3O.C23H19N3O.3C23H19N3/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29;1-16-20(8-5-9-23(16)25)22-14-27(13-17-6-3-4-7-18(17)15-28)24-11-10-19(26-2)12-21(22)24;1-25-20-9-10-23-21(12-20)22(16-7-4-8-19(24)11-16)14-26(23)13-17-5-2-3-6-18(17)15-27;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;2*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/h4-12,14,29H,13,15,26H2,1-2H3;3-12,14,28H,13,15,25H2,1H3;2-12,14,27H,13,15,24H2;3*3-13,15H,14,24H2,1H3
InChIKeyMJNBSAVBYRZDCR-UHFFFAOYSA-N
XLogP33.26
TPSA272.55 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.63
LogP ≤ 533.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;3-(7-methyl-1H-indol-3-yl)quinoline;[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 160490904
2-[4-(2-Hydroxypropan-2-yl)-2,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]propan-2-ol
CID 87406306
4,4-bis(1H-indol-3-yl)butan-1-ol;1-(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole;4-(1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
CID 91375830
[3-[3,3-dimethyl-5-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]-6-yl]-1,2-dihydroindol-2-yl]-1H-indol-7-yl]methanol
CID 123316960
3-[3-[14-[3,5-Bis(5-phenyl-1,2,4-oxadiazolidin-3-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(5-phenyl-1,2,4-oxadiazolidin-3-yl)phenyl]-5-phenyl-1,2,4-oxadiazolidine
CID 124198303
5-[4-[3-[14-[3,5-Bis[4-(1,2,4-oxadiazolidin-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-[4-(1,2,4-oxadiazolidin-5-yl)phenyl]phenyl]phenyl]-1,2,4-oxadiazolidine
CID 124198425
5-[4-[3-[14-[3,5-Bis[3,5-dimethyl-4-(1,2,4-oxadiazolidin-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-[3,5-dimethyl-4-(1,2,4-oxadiazolidin-5-yl)phenyl]phenyl]-2,6-dimethylphenyl]-1,2,4-oxadiazolidine
CID 124198426
5-[4-[3-[14-[3,5-Bis[4-(1,2-oxazolidin-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-[4-(1,2-oxazolidin-5-yl)phenyl]phenyl]phenyl]-1,2-oxazolidine
CID 124198428
2-(2-Phenylphenyl)-4-(1-pyridin-4-ylcarbazol-9-yl)-1,3-dihydroisoindole-1,3-diol
CID 134234462
[4-[2-(1H-indol-3-yl)-2-(4-phenylphenyl)ethyl]-1H-indol-3-yl]-(4-phenylphenyl)methanol
CID 139351941
[4-[2-(1H-indol-3-yl)-2-phenanthren-9-ylethyl]-1H-indol-3-yl]-phenanthren-9-ylmethanol
CID 139351942
[4-[2-(1H-indol-3-yl)-2-pyren-1-ylethyl]-1H-indol-3-yl]-pyren-1-ylmethanol
CID 139351954

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)?
The IUPAC name of [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) (CID 159585120) is [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline).
What is the SMILES notation for [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)?
The canonical SMILES for [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) is [C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.[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)cn2Cc1ccccc1CO.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2Cc1ccccc1CO.
What is the InChIKey of [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)?
The InChIKey is MJNBSAVBYRZDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.C24H21N3O.C23H19N3O.3C23H19N3/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29;1-16-20(8-5-9-23(16)25)22-14-27(13-17-6-3-4-7-18(17)15-28)24-11-10-19(26-2)12-21(22)24;1-25-20-9-10-23-21(12-20)22(16-7-4-8-19(24)11-16)14-26(23)13-17-5-2-3-6-18(17)15-27;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;2*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/h4-12,14,29H,13,15,26H2,1-2H3;3-12,14,28H,13,15,25H2,1H3;2-12,14,27H,13,15,24H2;3*3-13,15H,14,24H2,1H3.
What are the key properties of [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)?
[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) has a molecular weight of 2114.63 g/mol, XLogP of 33.26, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline) is sourced from PubChem (CID 159585120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).