1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone

C34H34N2O — CID 155545805

IUPAC1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone
SMILESCc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)Cc4ccccc4)C23)c1
InChIInChI=1S/C34H34N2O/c1-25-10-8-14-28(20-25)23-34-18-19-35(32(37)22-27-12-4-3-5-13-27)33(34)36(31-17-7-6-16-30(31)34)24-29-15-9-11-26(2)21-29/h3-17,20-21,33H,18-19,22-24H2,1-2H3
InChIKeyJFMVTMHNFYVQMR-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.61
Rot. Bonds6

About 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone

1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone (PubChem CID 155545805) has the molecular formula C34H34N2O and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone
PubChem CID155545805
Molecular FormulaC34H34N2O
Molecular Weight486.66 g/mol
Exact Mass486.27
IUPAC Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone
SMILESCc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)Cc4ccccc4)C23)c1
InChIInChI=1S/C34H34N2O/c1-25-10-8-14-28(20-25)23-34-18-19-35(32(37)22-27-12-4-3-5-13-27)33(34)36(31-17-7-6-16-30(31)34)24-29-15-9-11-26(2)21-29/h3-17,20-21,33H,18-19,22-24H2,1-2H3
InChIKeyJFMVTMHNFYVQMR-UHFFFAOYSA-N
XLogP6.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone 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 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone (CID 155545805) is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone is Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)Cc4ccccc4)C23)c1.
What is the InChIKey of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone?
The InChIKey is JFMVTMHNFYVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O/c1-25-10-8-14-28(20-25)23-34-18-19-35(32(37)22-27-12-4-3-5-13-27)33(34)36(31-17-7-6-16-30(31)34)24-29-15-9-11-26(2)21-29/h3-17,20-21,33H,18-19,22-24H2,1-2H3.
What are the key properties of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone?
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone has a molecular weight of 486.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 155545805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).