1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea

C27H34N4O3 — CID 91615435

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc5[nH]c(C)cc5c4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H34N4O3/c1-17-13-18-14-20(6-7-22(18)28-17)29-26(32)30-21-9-10-27(11-12-31(2)25(27)16-21)19-5-8-23(33-3)24(15-19)34-4/h5-8,13-15,21,25,28H,9-12,16H2,1-4H3,(H2,29,30,32)/t21-,25+,27-/m0/s1
InChIKeyHTYISRAPAKNXST-BBVXACFBSA-N
MW462.59 g/mol
LogP4.81
Rot. Bonds5

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea (PubChem CID 91615435) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea
PubChem CID91615435
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc5[nH]c(C)cc5c4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H34N4O3/c1-17-13-18-14-20(6-7-22(18)28-17)29-26(32)30-21-9-10-27(11-12-31(2)25(27)16-21)19-5-8-23(33-3)24(15-19)34-4/h5-8,13-15,21,25,28H,9-12,16H2,1-4H3,(H2,29,30,32)/t21-,25+,27-/m0/s1
InChIKeyHTYISRAPAKNXST-BBVXACFBSA-N
XLogP4.81
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea 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

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dibromo-4-methylphenyl)urea
CID 91054361
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 90768332
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)urea
CID 91348381
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-pyridazin-4-ylurea
CID 91404866
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-chloro-2-methylphenyl)urea
CID 91160573
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea (CID 91615435) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc5[nH]c(C)cc5c4)C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea?
The InChIKey is HTYISRAPAKNXST-BBVXACFBSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-17-13-18-14-20(6-7-22(18)28-17)29-26(32)30-21-9-10-27(11-12-31(2)25(27)16-21)19-5-8-23(33-3)24(15-19)34-4/h5-8,13-15,21,25,28H,9-12,16H2,1-4H3,(H2,29,30,32)/t21-,25+,27-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea has a molecular weight of 462.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-methyl-1H-indol-5-yl)urea is sourced from PubChem (CID 91615435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).