(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid

C15H15BrN2O3 — CID 119113659

IUPAC(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1
InChIInChI=1S/C15H15BrN2O3/c16-11-3-4-12-10(6-11)7-13(17-12)14(19)18-5-1-2-9(8-18)15(20)21/h3-4,6-7,9,17H,1-2,5,8H2,(H,20,21)/t9-/m0/s1
InChIKeyOHCHTYQCYAEAES-VIFPVBQESA-N
MW351.20 g/mol
LogP2.87
Rot. Bonds2

About (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119113659) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID119113659
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1
InChIInChI=1S/C15H15BrN2O3/c16-11-3-4-12-10(6-11)7-13(17-12)14(19)18-5-1-2-9(8-18)15(20)21/h3-4,6-7,9,17H,1-2,5,8H2,(H,20,21)/t9-/m0/s1
InChIKeyOHCHTYQCYAEAES-VIFPVBQESA-N
XLogP2.87
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
CID 49224964
(5-bromo-1H-indol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111562101
(3R)-1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
CID 125132752
6-(5-bromo-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175453
tert-butyl N-[1-(5-bromo-1H-indole-2-carbonyl)piperidin-3-yl]carbamate
CID 170794976
(5-bromo-1H-indol-2-yl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 30787030
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(3R)-1-(5-bromo-1H-indole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695601
(3R)-1-(1H-indole-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 41129779
[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 11718353
4-[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]benzamide
CID 86969119
(5-bromo-1H-indol-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42947361

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid (CID 119113659) is (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1.
What is the InChIKey of (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is OHCHTYQCYAEAES-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-11-3-4-12-10(6-11)7-13(17-12)14(19)18-5-1-2-9(8-18)15(20)21/h3-4,6-7,9,17H,1-2,5,8H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119113659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).