5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C25H28ClN3O3 — CID 22431042

IUPAC5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1cccc(CN2CCC(CNC(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C25H28ClN3O3/c1-16-3-2-4-18(11-16)15-29-9-7-17(8-10-29)14-27-23(30)13-21-20-12-19(26)5-6-22(20)28-24(21)25(31)32/h2-6,11-12,17,28H,7-10,13-15H2,1H3,(H,27,30)(H,31,32)
InChIKeyKUNMMQUNRSVLGZ-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.40
Rot. Bonds7

About 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 22431042) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID22431042
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1cccc(CN2CCC(CNC(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C25H28ClN3O3/c1-16-3-2-4-18(11-16)15-29-9-7-17(8-10-29)14-27-23(30)13-21-20-12-19(26)5-6-22(20)28-24(21)25(31)32/h2-6,11-12,17,28H,7-10,13-15H2,1H3,(H,27,30)(H,31,32)
InChIKeyKUNMMQUNRSVLGZ-UHFFFAOYSA-N
XLogP4.40
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 22431047
2-(3-methylphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896062
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095923
6-amino-5-chloro-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 22262625
1-(2-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609193
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
N-[[(3S)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 95204337
N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
CID 167995934
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 22431042) is 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1cccc(CN2CCC(CNC(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1.
What is the InChIKey of 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is KUNMMQUNRSVLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-16-3-2-4-18(11-16)15-29-9-7-17(8-10-29)14-27-23(30)13-21-20-12-19(26)5-6-22(20)28-24(21)25(31)32/h2-6,11-12,17,28H,7-10,13-15H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).