(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid

C17H21ClN2O3 — CID 124645308

IUPAC(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCn1ccc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C17H21ClN2O3/c1-11(2)10-14(17(22)23)19-16(21)7-9-20-8-6-12-13(18)4-3-5-15(12)20/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyXRXILJVGUFRWOZ-CQSZACIVSA-N
MW336.82 g/mol
LogP3.30
Rot. Bonds7

About (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid

(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid (PubChem CID 124645308) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid
PubChem CID124645308
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCn1ccc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C17H21ClN2O3/c1-11(2)10-14(17(22)23)19-16(21)7-9-20-8-6-12-13(18)4-3-5-15(12)20/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyXRXILJVGUFRWOZ-CQSZACIVSA-N
XLogP3.30
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
CID 91641076
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
4-methyl-2-[(1-methylindole-4-carbonyl)amino]pentanoic acid
CID 162868036
(2R)-2-[[2-(4-chloroindol-1-yl)acetyl]amino]-2-phenylacetic acid
CID 45496037
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
1-[2-(4-chloroindol-1-yl)ethyl]pyridin-2-one
CID 116623868
2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690
methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
CID 118985854
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
CID 139679248
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid (CID 124645308) is (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)CCn1ccc2c(Cl)cccc21)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is XRXILJVGUFRWOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-11(2)10-14(17(22)23)19-16(21)7-9-20-8-6-12-13(18)4-3-5-15(12)20/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 336.82 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 124645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).