4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid

C19H17ClN2O3 — CID 19024836

IUPAC4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid
SMILESNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H17ClN2O3/c20-13-6-7-17-15(10-13)16(11-22(17)8-2-5-18(23)24)19(25)12-3-1-4-14(21)9-12/h1,3-4,6-7,9-11H,2,5,8,21H2,(H,23,24)
InChIKeyHSCMRXUZCBJPPN-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.97
Rot. Bonds6

About 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid

4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid (PubChem CID 19024836) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid
PubChem CID19024836
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid
SMILESNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H17ClN2O3/c20-13-6-7-17-15(10-13)16(11-22(17)8-2-5-18(23)24)19(25)12-3-1-4-14(21)9-12/h1,3-4,6-7,9-11H,2,5,8,21H2,(H,23,24)
InChIKeyHSCMRXUZCBJPPN-UHFFFAOYSA-N
XLogP3.97
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-aminobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]butanoic acid
CID 11823480
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
CID 160687430
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520
butanoic acid;3-chloroaniline
CID 174579608
4-(3-acetyl-5-chloroindol-1-yl)butanenitrile
CID 117098496
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone
CID 142720887
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid (CID 19024836) is 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid is Nc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccc(Cl)cc23)c1.
What is the InChIKey of 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid?
The InChIKey is HSCMRXUZCBJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c20-13-6-7-17-15(10-13)16(11-22(17)8-2-5-18(23)24)19(25)12-3-1-4-14(21)9-12/h1,3-4,6-7,9-11H,2,5,8,21H2,(H,23,24).
What are the key properties of 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid?
4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid has a molecular weight of 356.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid is sourced from PubChem (CID 19024836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).