3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid

C22H21ClN2O5 — CID 69487096

IUPAC3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)NC(C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O5/c1-12(8-21(28)29)24-20(27)11-17-13(2)25(19-7-6-16(26)10-18(17)19)22(30)14-4-3-5-15(23)9-14/h3-7,9-10,12,26H,8,11H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyJVDOWFFAEWPQOT-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.52
Rot. Bonds6

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

3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (PubChem CID 69487096) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
PubChem CID69487096
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)NC(C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O5/c1-12(8-21(28)29)24-20(27)11-17-13(2)25(19-7-6-16(26)10-18(17)19)22(30)14-4-3-5-15(23)9-14/h3-7,9-10,12,26H,8,11H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyJVDOWFFAEWPQOT-UHFFFAOYSA-N
XLogP3.52
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]butanoic acid
CID 69487263
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
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487943
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 91518735
N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485139
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
3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87893501
2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 71419570

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (CID 69487096) is 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid is Cc1c(CC(=O)NC(C)CC(=O)O)c2cc(O)ccc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
The InChIKey is JVDOWFFAEWPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12(8-21(28)29)24-20(27)11-17-13(2)25(19-7-6-16(26)10-18(17)19)22(30)14-4-3-5-15(23)9-14/h3-7,9-10,12,26H,8,11H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid has a molecular weight of 428.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 69487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).