(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid

C23H23ClN2O5 — CID 69487263

IUPAC(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid
SMILESCc1c(CCC(=O)N[C@@H](C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O5/c1-13(10-22(29)30)25-21(28)9-7-18-14(2)26(20-8-6-17(27)12-19(18)20)23(31)15-4-3-5-16(24)11-15/h3-6,8,11-13,27H,7,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyWDJSCURKOZOPBM-ZDUSSCGKSA-N
MW442.90 g/mol
LogP3.91
Rot. Bonds7

About (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid

(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid (PubChem CID 69487263) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid
PubChem CID69487263
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid
SMILESCc1c(CCC(=O)N[C@@H](C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O5/c1-13(10-22(29)30)25-21(28)9-7-18-14(2)26(20-8-6-17(27)12-19(18)20)23(31)15-4-3-5-16(24)11-15/h3-6,8,11-13,27H,7,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyWDJSCURKOZOPBM-ZDUSSCGKSA-N
XLogP3.91
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487096
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487305
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 91518735
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
CID 69487709
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487943
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487598
2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 71419570
3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87895671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid?
The IUPAC name of (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid (CID 69487263) is (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid?
The canonical SMILES for (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid is Cc1c(CCC(=O)N[C@@H](C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid?
The InChIKey is WDJSCURKOZOPBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-13(10-22(29)30)25-21(28)9-7-18-14(2)26(20-8-6-17(27)12-19(18)20)23(31)15-4-3-5-16(24)11-15/h3-6,8,11-13,27H,7,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid?
(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid has a molecular weight of 442.90 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 69487263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).