3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole

C35H31N3O — CID 25008232

IUPAC3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole
SMILESCOc1ccc(C(CC(C)(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C35H31N3O/c1-35(30-21-37-33-13-7-4-10-26(30)33,31-22-38-34-14-8-5-11-27(31)34)19-28(23-15-17-24(39-2)18-16-23)29-20-36-32-12-6-3-9-25(29)32/h3-18,20-22,28,36-38H,19H2,1-2H3
InChIKeyPEOCBNOAYSPEGG-UHFFFAOYSA-N
MW509.65 g/mol
LogP8.67
Rot. Bonds7

About 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole

3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole (PubChem CID 25008232) has the molecular formula C35H31N3O and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole
PubChem CID25008232
Molecular FormulaC35H31N3O
Molecular Weight509.65 g/mol
Exact Mass509.25
IUPAC Name3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole
SMILESCOc1ccc(C(CC(C)(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C35H31N3O/c1-35(30-21-37-33-13-7-4-10-26(30)33,31-22-38-34-14-8-5-11-27(31)34)19-28(23-15-17-24(39-2)18-16-23)29-20-36-32-12-6-3-9-25(29)32/h3-18,20-22,28,36-38H,19H2,1-2H3
InChIKeyPEOCBNOAYSPEGG-UHFFFAOYSA-N
XLogP8.67
TPSA56.60 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole 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

3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 58088410
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 43049467
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]azetidine-2-carboxamide
CID 167880363
2-amino-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]pentanamide
CID 119266811
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
N-[2-[[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 60519954

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole?
The IUPAC name of 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole (CID 25008232) is 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole.
What is the SMILES notation for 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole?
The canonical SMILES for 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole is COc1ccc(C(CC(C)(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole?
The InChIKey is PEOCBNOAYSPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O/c1-35(30-21-37-33-13-7-4-10-26(30)33,31-22-38-34-14-8-5-11-27(31)34)19-28(23-15-17-24(39-2)18-16-23)29-20-36-32-12-6-3-9-25(29)32/h3-18,20-22,28,36-38H,19H2,1-2H3.
What are the key properties of 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole?
3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole has a molecular weight of 509.65 g/mol, XLogP of 8.67, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole is sourced from PubChem (CID 25008232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).