1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

C28H23N3O3 — CID 18946930

IUPAC1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2cccnc21
InChIInChI=1S/C28H23N3O3/c1-2-3-16-31-26(25(28(32)33)20-13-9-15-30-27(20)31)23(18-10-5-4-6-11-18)24-19-12-7-8-14-21(19)34-22(24)17-29/h4-15,23H,2-3,16H2,1H3,(H,32,33)
InChIKeyQMKHNVZWJKDOCN-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.33
Rot. Bonds7

About 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 18946930) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID18946930
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2cccnc21
InChIInChI=1S/C28H23N3O3/c1-2-3-16-31-26(25(28(32)33)20-13-9-15-30-27(20)31)23(18-10-5-4-6-11-18)24-19-12-7-8-14-21(19)34-22(24)17-29/h4-15,23H,2-3,16H2,1H3,(H,32,33)
InChIKeyQMKHNVZWJKDOCN-UHFFFAOYSA-N
XLogP6.33
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946785
1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946972
1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22106066
1-butyl-2-methyl-1,8-naphthyridin-4-one
CID 150875994
1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
CID 18946821
3-[3-(4-pentylpiperazin-1-yl)propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 67898464
3-amino-1-butyl-4-(2-hydroxyphenyl)-1,8-naphthyridin-2-one
CID 139946679
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
CID 176860593
3-butyl-1-hexyl-4-hydroxy-1,8-naphthyridin-2-one
CID 54734724
4-oxo-1-pentyl-1,8-naphthyridine-3-carboxylic acid
CID 23636390
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 9329608
phenyl N-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]carbamate
CID 139924711

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 18946930) is 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is CCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2cccnc21.
What is the InChIKey of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is QMKHNVZWJKDOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-2-3-16-31-26(25(28(32)33)20-13-9-15-30-27(20)31)23(18-10-5-4-6-11-18)24-19-12-7-8-14-21(19)34-22(24)17-29/h4-15,23H,2-3,16H2,1H3,(H,32,33).
What are the key properties of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 18946930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).