(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one

C33H27N3O — CID 139093857

IUPAC(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one
SMILESCc1[nH]c2cc([C@]3(c4c[nH]c5ccccc45)C(=O)N(Cc4ccccc4)c4ccccc43)ccc2c1C
InChIInChI=1S/C33H27N3O/c1-21-22(2)35-30-18-24(16-17-25(21)30)33(28-19-34-29-14-8-6-12-26(28)29)27-13-7-9-15-31(27)36(32(33)37)20-23-10-4-3-5-11-23/h3-19,34-35H,20H2,1-2H3/t33-/m0/s1
InChIKeyQJLPTDOSFINLLU-XIFFEERXSA-N
MW481.60 g/mol
LogP7.15
Rot. Bonds4

About (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one

(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one (PubChem CID 139093857) has the molecular formula C33H27N3O and a molecular weight of 481.60 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one
PubChem CID139093857
Molecular FormulaC33H27N3O
Molecular Weight481.60 g/mol
Exact Mass481.22
IUPAC Name(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one
SMILESCc1[nH]c2cc([C@]3(c4c[nH]c5ccccc45)C(=O)N(Cc4ccccc4)c4ccccc43)ccc2c1C
InChIInChI=1S/C33H27N3O/c1-21-22(2)35-30-18-24(16-17-25(21)30)33(28-19-34-29-14-8-6-12-26(28)29)27-13-7-9-15-31(27)36(32(33)37)20-23-10-4-3-5-11-23/h3-19,34-35H,20H2,1-2H3/t33-/m0/s1
InChIKeyQJLPTDOSFINLLU-XIFFEERXSA-N
XLogP7.15
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one (CID 139093857) is (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one is Cc1[nH]c2cc([C@]3(c4c[nH]c5ccccc45)C(=O)N(Cc4ccccc4)c4ccccc43)ccc2c1C.
What is the InChIKey of (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one?
The InChIKey is QJLPTDOSFINLLU-XIFFEERXSA-N. The full InChI is InChI=1S/C33H27N3O/c1-21-22(2)35-30-18-24(16-17-25(21)30)33(28-19-34-29-14-8-6-12-26(28)29)27-13-7-9-15-31(27)36(32(33)37)20-23-10-4-3-5-11-23/h3-19,34-35H,20H2,1-2H3/t33-/m0/s1.
What are the key properties of (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one?
(3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one has a molecular weight of 481.60 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(2,3-dimethyl-1H-indol-6-yl)-3-(1H-indol-3-yl)indol-2-one is sourced from PubChem (CID 139093857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).