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

C31H36N2O — CID 155565601

IUPAC1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12
InChIInChI=1S/C31H36N2O/c1-4-5-16-29(34)32-18-17-31(21-25-12-8-10-23(2)19-25)27-14-6-7-15-28(27)33(30(31)32)22-26-13-9-11-24(3)20-26/h6-15,19-20,30H,4-5,16-18,21-22H2,1-3H3
InChIKeyURDCMYOBAFFTHM-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.55
Rot. Bonds7

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

1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one (PubChem CID 155565601) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
PubChem CID155565601
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12
InChIInChI=1S/C31H36N2O/c1-4-5-16-29(34)32-18-17-31(21-25-12-8-10-23(2)19-25)27-14-6-7-15-28(27)33(30(31)32)22-26-13-9-11-24(3)20-26/h6-15,19-20,30H,4-5,16-18,21-22H2,1-3H3
InChIKeyURDCMYOBAFFTHM-UHFFFAOYSA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.55
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]pentan-1-one?
The IUPAC name of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one (CID 155565601) is 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-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]pentan-1-one?
The canonical SMILES for 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one is CCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12.
What is the InChIKey of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one?
The InChIKey is URDCMYOBAFFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-4-5-16-29(34)32-18-17-31(21-25-12-8-10-23(2)19-25)27-14-6-7-15-28(27)33(30(31)32)22-26-13-9-11-24(3)20-26/h6-15,19-20,30H,4-5,16-18,21-22H2,1-3H3.
What are the key properties of 1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one?
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one has a molecular weight of 452.64 g/mol, XLogP of 6.55, 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]pentan-1-one is sourced from PubChem (CID 155565601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).