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

C31H29FN4O3S — CID 57335141

IUPAC2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide
SMILESNCCCCn1c(-c2ccccc2)c(F)c2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(N)c4)s3)cc21
InChIInChI=1S/C31H29FN4O3S/c32-28-24-12-11-20(16-25(24)36(14-5-4-13-33)29(28)19-7-2-1-3-8-19)30(38)26-17-22(18-27(37)35-39)31(40-26)21-9-6-10-23(34)15-21/h1-3,6-12,15-17,39H,4-5,13-14,18,33-34H2,(H,35,37)
InChIKeyKGQHJOSXTDVLNM-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.78
Rot. Bonds10

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

2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide (PubChem CID 57335141) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide
PubChem CID57335141
Molecular FormulaC31H29FN4O3S
Molecular Weight556.66 g/mol
Exact Mass556.19
IUPAC Name2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide
SMILESNCCCCn1c(-c2ccccc2)c(F)c2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(N)c4)s3)cc21
InChIInChI=1S/C31H29FN4O3S/c32-28-24-12-11-20(16-25(24)36(14-5-4-13-33)29(28)19-7-2-1-3-8-19)30(38)26-17-22(18-27(37)35-39)31(40-26)21-9-6-10-23(34)15-21/h1-3,6-12,15-17,39H,4-5,13-14,18,33-34H2,(H,35,37)
InChIKeyKGQHJOSXTDVLNM-UHFFFAOYSA-N
XLogP5.78
TPSA123.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-(4-aminobutyl)-2-phenylindole-6-carbonyl]-2-(3-hydroxyphenyl)thiophen-3-yl]-N-hydroxyacetamide
CID 25221193
2-[5-[1-(5-aminopentyl)-2-phenylindole-6-carbonyl]-2-phenylthiophen-3-yl]-N-hydroxyacetamide
CID 25221638
N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide
CID 89467706
benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate
CID 67497144
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
1-[5-(3-aminophenyl)thiophen-2-yl]-2-phenylethanone
CID 159241460
2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid
CID 69316273
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
CID 170838821
1-(3-aminopropyl)-2-phenylbenzimidazole-5-carboxamide
CID 122192066
methyl 2-[5-[2-(4-fluorophenyl)acetyl]-2-phenylthiophen-3-yl]acetate
CID 118222180
(3-aminophenyl)-phenylmethanone
CID 17817
2-(3-aminophenyl)-6-fluorobenzoic acid
CID 53224916

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide (CID 57335141) is 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide is NCCCCn1c(-c2ccccc2)c(F)c2ccc(C(=O)c3cc(CC(=O)NO)c(-c4cccc(N)c4)s3)cc21.
What is the InChIKey of 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide?
The InChIKey is KGQHJOSXTDVLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c32-28-24-12-11-20(16-25(24)36(14-5-4-13-33)29(28)19-7-2-1-3-8-19)30(38)26-17-22(18-27(37)35-39)31(40-26)21-9-6-10-23(34)15-21/h1-3,6-12,15-17,39H,4-5,13-14,18,33-34H2,(H,35,37).
What are the key properties of 2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide?
2-[5-[1-(4-aminobutyl)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide has a molecular weight of 556.66 g/mol, XLogP of 5.78, 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)-3-fluoro-2-phenylindole-6-carbonyl]-2-(3-aminophenyl)thiophen-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 57335141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).