4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid

C28H32N2O5 — CID 15013739

IUPAC4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCC(=O)c1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C28H32N2O5/c1-3-6-25(31)23-17-30(16-20-10-9-19(28(33)34)14-26(20)35-2)24-15-21(11-12-22(23)24)29-27(32)13-18-7-4-5-8-18/h9-12,14-15,17-18H,3-8,13,16H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyNPENBMZHXIHKEQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.90
Rot. Bonds10

About 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid

4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 15013739) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID15013739
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCC(=O)c1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12
InChIInChI=1S/C28H32N2O5/c1-3-6-25(31)23-17-30(16-20-10-9-19(28(33)34)14-26(20)35-2)24-15-21(11-12-22(23)24)29-27(32)13-18-7-4-5-8-18/h9-12,14-15,17-18H,3-8,13,16H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyNPENBMZHXIHKEQ-UHFFFAOYSA-N
XLogP5.90
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid (CID 15013739) is 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid is CCCC(=O)c1cn(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc12.
What is the InChIKey of 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is NPENBMZHXIHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-6-25(31)23-17-30(16-20-10-9-19(28(33)34)14-26(20)35-2)24-15-21(11-12-22(23)24)29-27(32)13-18-7-4-5-8-18/h9-12,14-15,17-18H,3-8,13,16H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 15013739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).