1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid

C22H29N3O4S — CID 4871395

IUPAC1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H29N3O4S/c1-14-4-5-18-16(12-14)13-19(24(18)2)20(26)23-17(8-11-30-3)21(27)25-9-6-15(7-10-25)22(28)29/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyKSRGHJJGJRAMJL-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.66
Rot. Bonds7

About 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid

1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 4871395) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
PubChem CID4871395
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H29N3O4S/c1-14-4-5-18-16(12-14)13-19(24(18)2)20(26)23-17(8-11-30-3)21(27)25-9-6-15(7-10-25)22(28)29/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyKSRGHJJGJRAMJL-UHFFFAOYSA-N
XLogP2.66
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (CID 4871395) is 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is CSCCC(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is KSRGHJJGJRAMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14-4-5-18-16(12-14)13-19(24(18)2)20(26)23-17(8-11-30-3)21(27)25-9-6-15(7-10-25)22(28)29/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,26)(H,28,29).
What are the key properties of 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).