1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

C19H22ClN3O4 — CID 7621516

IUPAC1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-11(18(25)23-7-5-12(6-8-23)19(26)27)21-17(24)16-10-13-9-14(20)3-4-15(13)22(16)2/h3-4,9-12H,5-8H2,1-2H3,(H,21,24)(H,26,27)/t11-/m0/s1
InChIKeyYVKUQPSMMMWMBR-NSHDSACASA-N
MW391.86 g/mol
LogP2.27
Rot. Bonds4

About 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 7621516) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
PubChem CID7621516
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-11(18(25)23-7-5-12(6-8-23)19(26)27)21-17(24)16-10-13-9-14(20)3-4-15(13)22(16)2/h3-4,9-12H,5-8H2,1-2H3,(H,21,24)(H,26,27)/t11-/m0/s1
InChIKeyYVKUQPSMMMWMBR-NSHDSACASA-N
XLogP2.27
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (CID 7621516) is 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is YVKUQPSMMMWMBR-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-11(18(25)23-7-5-12(6-8-23)19(26)27)21-17(24)16-10-13-9-14(20)3-4-15(13)22(16)2/h3-4,9-12H,5-8H2,1-2H3,(H,21,24)(H,26,27)/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 7621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).