3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid

C26H30ClN3O3 — CID 22431047

IUPAC3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O3/c27-20-7-8-23-21(16-20)22(25(29-23)26(32)33)17-24(31)28-11-4-12-30-13-9-19(10-14-30)15-18-5-2-1-3-6-18/h1-3,5-8,16,19,29H,4,9-15,17H2,(H,28,31)(H,32,33)
InChIKeyZGTMMUZMVIOKGK-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.52
Rot. Bonds9

About 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid

3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (PubChem CID 22431047) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
PubChem CID22431047
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN3O3/c27-20-7-8-23-21(16-20)22(25(29-23)26(32)33)17-24(31)28-11-4-12-30-13-9-19(10-14-30)15-18-5-2-1-3-6-18/h1-3,5-8,16,19,29H,4,9-15,17H2,(H,28,31)(H,32,33)
InChIKeyZGTMMUZMVIOKGK-UHFFFAOYSA-N
XLogP4.52
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968221
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
6-chloro-N-[[1-[5-[(2-phenylacetyl)amino]pentyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 101273760
N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
CID 167995934
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-[6-(4-chlorophenyl)-3-oxo-1,4-dihydropyridazin-2-yl]acetamide
CID 4280262
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid (CID 22431047) is 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
The InChIKey is ZGTMMUZMVIOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c27-20-7-8-23-21(16-20)22(25(29-23)26(32)33)17-24(31)28-11-4-12-30-13-9-19(10-14-30)15-18-5-2-1-3-6-18/h1-3,5-8,16,19,29H,4,9-15,17H2,(H,28,31)(H,32,33).
What are the key properties of 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid?
3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 468.00 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).