2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid

C21H19ClN2O5 — CID 69487709

IUPAC2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
SMILESCc1c([C@@H](C)C(=O)NCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5/c1-11(20(28)23-10-18(26)27)19-12(2)24(17-8-7-15(25)9-16(17)19)21(29)13-3-5-14(22)6-4-13/h3-9,11,25H,10H2,1-2H3,(H,23,28)(H,26,27)/t11-/m1/s1
InChIKeyRZZIIJINJITPGJ-LLVKDONJSA-N
MW414.85 g/mol
LogP3.30
Rot. Bonds5

About 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid

2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid (PubChem CID 69487709) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
PubChem CID69487709
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
SMILESCc1c([C@@H](C)C(=O)NCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5/c1-11(20(28)23-10-18(26)27)19-12(2)24(17-8-7-15(25)9-16(17)19)21(29)13-3-5-14(22)6-4-13/h3-9,11,25H,10H2,1-2H3,(H,23,28)(H,26,27)/t11-/m1/s1
InChIKeyRZZIIJINJITPGJ-LLVKDONJSA-N
XLogP3.30
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
CID 69487453
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260
2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029128
(2R)-2-[1-(3-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69485526
N-butan-2-yl-3-[2-(butylamino)-1-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-2,4-bis[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N'-(2-hydroxyethyl)pentanediamide
CID 87892888
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanamide
CID 69488919
2,3-bis[[(2S)-2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]-4-methylpentanedioic acid
CID 87892692
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487598
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488635

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid (CID 69487709) is 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid is Cc1c([C@@H](C)C(=O)NCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid?
The InChIKey is RZZIIJINJITPGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-11(20(28)23-10-18(26)27)19-12(2)24(17-8-7-15(25)9-16(17)19)21(29)13-3-5-14(22)6-4-13/h3-9,11,25H,10H2,1-2H3,(H,23,28)(H,26,27)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid?
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid has a molecular weight of 414.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 69487709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).