4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C29H25N3O2 — CID 160913493

IUPAC4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1Cc1ccccc1)C=NC3
InChIInChI=1S/C29H25N3O2/c1-29(2,12-13-30)27-26(20-8-10-21(11-9-20)28(33)34)24-14-22-16-31-17-23(22)15-25(24)32(27)18-19-6-4-3-5-7-19/h3-11,14-15,17H,12,16,18H2,1-2H3,(H,33,34)
InChIKeyVWLHIZHKCUNFCP-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.18
Rot. Bonds6

About 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 160913493) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID160913493
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1Cc1ccccc1)C=NC3
InChIInChI=1S/C29H25N3O2/c1-29(2,12-13-30)27-26(20-8-10-21(11-9-20)28(33)34)24-14-22-16-31-17-23(22)15-25(24)32(27)18-19-6-4-3-5-7-19/h3-11,14-15,17H,12,16,18H2,1-2H3,(H,33,34)
InChIKeyVWLHIZHKCUNFCP-UHFFFAOYSA-N
XLogP6.18
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 160913493) is 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1Cc1ccccc1)C=NC3.
What is the InChIKey of 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is VWLHIZHKCUNFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-29(2,12-13-30)27-26(20-8-10-21(11-9-20)28(33)34)24-14-22-16-31-17-23(22)15-25(24)32(27)18-19-6-4-3-5-7-19/h3-11,14-15,17H,12,16,18H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 160913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).