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

C34H34N2O — CID 156600221

IUPAC[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(Cc4cccc(C)c4)c4ccccc4N(Cc4cccc(C)c4)C23)cc1
InChIInChI=1S/C34H34N2O/c1-24-14-16-29(17-15-24)32(37)35-19-18-34(22-27-10-6-8-25(2)20-27)30-12-4-5-13-31(30)36(33(34)35)23-28-11-7-9-26(3)21-28/h4-17,20-21,33H,18-19,22-23H2,1-3H3
InChIKeyLSDQHPZRHOCKTA-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.98
Rot. Bonds5

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

[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone (PubChem CID 156600221) has the molecular formula C34H34N2O and a molecular weight of 486.66 g/mol. Its IUPAC name is [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone
PubChem CID156600221
Molecular FormulaC34H34N2O
Molecular Weight486.66 g/mol
Exact Mass486.27
IUPAC Name[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(Cc4cccc(C)c4)c4ccccc4N(Cc4cccc(C)c4)C23)cc1
InChIInChI=1S/C34H34N2O/c1-24-14-16-29(17-15-24)32(37)35-19-18-34(22-27-10-6-8-25(2)20-27)30-12-4-5-13-31(30)36(33(34)35)23-28-11-7-9-26(3)21-28/h4-17,20-21,33H,18-19,22-23H2,1-3H3
InChIKeyLSDQHPZRHOCKTA-UHFFFAOYSA-N
XLogP6.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone (CID 156600221) is [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3(Cc4cccc(C)c4)c4ccccc4N(Cc4cccc(C)c4)C23)cc1.
What is the InChIKey of [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone?
The InChIKey is LSDQHPZRHOCKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O/c1-24-14-16-29(17-15-24)32(37)35-19-18-34(22-27-10-6-8-25(2)20-27)30-12-4-5-13-31(30)36(33(34)35)23-28-11-7-9-26(3)21-28/h4-17,20-21,33H,18-19,22-23H2,1-3H3.
What are the key properties of [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone?
[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone has a molecular weight of 486.66 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 156600221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).