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

C35H36N2O — CID 155511291

IUPAC1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one
SMILESCc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)C23)c1
InChIInChI=1S/C35H36N2O/c1-26-10-8-14-29(22-26)24-35-20-21-36(33(38)19-18-28-12-4-3-5-13-28)34(35)37(32-17-7-6-16-31(32)35)25-30-15-9-11-27(2)23-30/h3-17,22-23,34H,18-21,24-25H2,1-2H3
InChIKeyZVEPGPONICQHPH-UHFFFAOYSA-N
MW500.69 g/mol
LogP7.00
Rot. Bonds7

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

1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one (PubChem CID 155511291) has the molecular formula C35H36N2O and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one
PubChem CID155511291
Molecular FormulaC35H36N2O
Molecular Weight500.69 g/mol
Exact Mass500.28
IUPAC Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one
SMILESCc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)C23)c1
InChIInChI=1S/C35H36N2O/c1-26-10-8-14-29(22-26)24-35-20-21-36(33(38)19-18-28-12-4-3-5-13-28)34(35)37(32-17-7-6-16-31(32)35)25-30-15-9-11-27(2)23-30/h3-17,22-23,34H,18-21,24-25H2,1-2H3
InChIKeyZVEPGPONICQHPH-UHFFFAOYSA-N
XLogP7.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]-3-phenylpropan-1-one?
The IUPAC name of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one (CID 155511291) is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one is Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)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]-3-phenylpropan-1-one?
The InChIKey is ZVEPGPONICQHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O/c1-26-10-8-14-29(22-26)24-35-20-21-36(33(38)19-18-28-12-4-3-5-13-28)34(35)37(32-17-7-6-16-31(32)35)25-30-15-9-11-27(2)23-30/h3-17,22-23,34H,18-21,24-25H2,1-2H3.
What are the key properties of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one?
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-phenylpropan-1-one has a molecular weight of 500.69 g/mol, XLogP of 7.00, 7 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]-3-phenylpropan-1-one is sourced from PubChem (CID 155511291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).