3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid

C21H21ClN2O2 — CID 136550117

IUPAC3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H21ClN2O2/c22-19-6-3-5-16(21(25)26)18(19)13-24-10-8-14(9-11-24)17-12-23-20-7-2-1-4-15(17)20/h1-7,12,14,23H,8-11,13H2,(H,25,26)
InChIKeyVNONMPBERTWMMI-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.90
Rot. Bonds4

About 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid

3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 136550117) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID136550117
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H21ClN2O2/c22-19-6-3-5-16(21(25)26)18(19)13-24-10-8-14(9-11-24)17-12-23-20-7-2-1-4-15(17)20/h1-7,12,14,23H,8-11,13H2,(H,25,26)
InChIKeyVNONMPBERTWMMI-UHFFFAOYSA-N
XLogP4.90
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetamide
CID 17498519
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 5152696
3-[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]-1H-indole
CID 102223684
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 45481428
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 84559294
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid (CID 136550117) is 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cl)c1CN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VNONMPBERTWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-19-6-3-5-16(21(25)26)18(19)13-24-10-8-14(9-11-24)17-12-23-20-7-2-1-4-15(17)20/h1-7,12,14,23H,8-11,13H2,(H,25,26).
What are the key properties of 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid?
3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 368.86 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).