2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide

C31H29N3O4S — CID 25221193

IUPAC2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide
SMILESNCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(O)c4)s3)cc21
InChIInChI=1S/C31H29N3O4S/c32-13-4-5-14-34-26(20-7-2-1-3-8-20)16-21-11-12-22(17-27(21)34)30(37)28-18-24(19-29(36)33-38)31(39-28)23-9-6-10-25(35)15-23/h1-3,6-12,15-18,35,38H,4-5,13-14,19,32H2,(H,33,36)
InChIKeyKBPFJBJFZDCWFF-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.76
Rot. Bonds10

About 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide

2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide (PubChem CID 25221193) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide
PubChem CID25221193
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide
SMILESNCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(O)c4)s3)cc21
InChIInChI=1S/C31H29N3O4S/c32-13-4-5-14-34-26(20-7-2-1-3-8-20)16-21-11-12-22(17-27(21)34)30(37)28-18-24(19-29(36)33-38)31(39-28)23-9-6-10-25(35)15-23/h1-3,6-12,15-18,35,38H,4-5,13-14,19,32H2,(H,33,36)
InChIKeyKBPFJBJFZDCWFF-UHFFFAOYSA-N
XLogP5.76
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide (CID 25221193) is 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide is NCCCCn1c(-c2ccccc2)cc2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(O)c4)s3)cc21.
What is the InChIKey of 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide?
The InChIKey is KBPFJBJFZDCWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c32-13-4-5-14-34-26(20-7-2-1-3-8-20)16-21-11-12-22(17-27(21)34)30(37)28-18-24(19-29(36)33-38)31(39-28)23-9-6-10-25(35)15-23/h1-3,6-12,15-18,35,38H,4-5,13-14,19,32H2,(H,33,36).
What are the key properties of 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide?
2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide has a molecular weight of 539.66 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 25221193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).