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

C148H148N20O3 — CID 158837846

IUPAC3-[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(N)=O.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(C)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1CCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC1(C)CC1
InChIInChI=1S/2C22H23N3.3C21H21N3.C21H20N2O2.C20H19N3O/c1-15-17(5-4-6-20(15)23)19-14-25(12-11-22(2)9-10-22)21-8-7-16(24-3)13-18(19)21;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;1-14-16(5-4-6-19(14)22)18-12-24(13-21(2)9-10-21)20-8-7-15(23-3)11-17(18)20;1-14-17(7-4-8-20(14)22)19-13-24(12-15-5-3-6-15)21-10-9-16(23-2)11-18(19)21;1-23-18-9-10-21-19(12-18)20(16-7-4-8-17(22)11-16)14-24(21)13-15-5-2-3-6-15;1-14-6-5-7-17(15(14)2)19-13-23(11-10-21(24)25-4)20-9-8-16(22-3)12-18(19)20;1-13-5-4-6-16(14(13)2)18-12-23(10-9-20(21)24)19-8-7-15(22-3)11-17(18)19/h4-8,13-14H,9-12,23H2,1-2H3;5,8-13,15-16H,2-4,6-7,14,23H2;4-8,11-12H,9-10,13,22H2,1-2H3;4,7-11,13,15H,3,5-6,12,22H2,1H3;4,7-12,14-15H,2-3,5-6,13,22H2;5-9,12-13H,10-11H2,1-2,4H3;4-8,11-12H,9-10H2,1-2H3,(H2,21,24)
InChIKeyIXWAIDOAFUYZEW-UHFFFAOYSA-N
MW2254.95 g/mol
LogP38.08
Rot. Bonds24

About 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

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 (PubChem CID 158837846) has the molecular formula C148H148N20O3 and a molecular weight of 2254.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158837846
Molecular FormulaC148H148N20O3
Molecular Weight2254.95 g/mol
Exact Mass2253.20
IUPAC Name3-[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(N)=O.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(C)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1CCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC1(C)CC1
InChIInChI=1S/2C22H23N3.3C21H21N3.C21H20N2O2.C20H19N3O/c1-15-17(5-4-6-20(15)23)19-14-25(12-11-22(2)9-10-22)21-8-7-16(24-3)13-18(19)21;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;1-14-16(5-4-6-19(14)22)18-12-24(13-21(2)9-10-21)20-8-7-15(23-3)11-17(18)20;1-14-17(7-4-8-20(14)22)19-13-24(12-15-5-3-6-15)21-10-9-16(23-2)11-18(19)21;1-23-18-9-10-21-19(12-18)20(16-7-4-8-17(22)11-16)14-24(21)13-15-5-2-3-6-15;1-14-6-5-7-17(15(14)2)19-13-23(11-10-21(24)25-4)20-9-8-16(22-3)12-18(19)20;1-13-5-4-6-16(14(13)2)18-12-23(10-9-20(21)24)19-8-7-15(22-3)11-17(18)19/h4-8,13-14H,9-12,23H2,1-2H3;5,8-13,15-16H,2-4,6-7,14,23H2;4-8,11-12H,9-10,13,22H2,1-2H3;4,7-11,13,15H,3,5-6,12,22H2,1H3;4,7-12,14-15H,2-3,5-6,13,22H2;5-9,12-13H,10-11H2,1-2,4H3;4-8,11-12H,9-10H2,1-2H3,(H2,21,24)
InChIKeyIXWAIDOAFUYZEW-UHFFFAOYSA-N
XLogP38.08
TPSA264.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.95
LogP ≤ 538.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(C)c1C)cn2CCC(N)=O.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2CC1CCCCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(C)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1CCC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC1(C)CC1.
What is the InChIKey of 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?
The InChIKey is IXWAIDOAFUYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N3.3C21H21N3.C21H20N2O2.C20H19N3O/c1-15-17(5-4-6-20(15)23)19-14-25(12-11-22(2)9-10-22)21-8-7-16(24-3)13-18(19)21;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;1-14-16(5-4-6-19(14)22)18-12-24(13-21(2)9-10-21)20-8-7-15(23-3)11-17(18)20;1-14-17(7-4-8-20(14)22)19-13-24(12-15-5-3-6-15)21-10-9-16(23-2)11-18(19)21;1-23-18-9-10-21-19(12-18)20(16-7-4-8-17(22)11-16)14-24(21)13-15-5-2-3-6-15;1-14-6-5-7-17(15(14)2)19-13-23(11-10-21(24)25-4)20-9-8-16(22-3)12-18(19)20;1-13-5-4-6-16(14(13)2)18-12-23(10-9-20(21)24)19-8-7-15(22-3)11-17(18)19/h4-8,13-14H,9-12,23H2,1-2H3;5,8-13,15-16H,2-4,6-7,14,23H2;4-8,11-12H,9-10,13,22H2,1-2H3;4,7-11,13,15H,3,5-6,12,22H2,1H3;4,7-12,14-15H,2-3,5-6,13,22H2;5-9,12-13H,10-11H2,1-2,4H3;4-8,11-12H,9-10H2,1-2H3,(H2,21,24).
What are the key properties of 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?
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 has a molecular weight of 2254.95 g/mol, XLogP of 38.08, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158837846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).