benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole

C22H25ClN2O2 — CID 70211432

IUPACbenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole
SMILESCc1cc(Cl)c2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19ClN2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;1-5H,(H,8,9)
InChIKeyXIGQGVICYZEWEU-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.32
Rot. Bonds2

About benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole

benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole (PubChem CID 70211432) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole.

Molecular Properties

Compound Namebenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole
PubChem CID70211432
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Namebenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole
SMILESCc1cc(Cl)c2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19ClN2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;1-5H,(H,8,9)
InChIKeyXIGQGVICYZEWEU-UHFFFAOYSA-N
XLogP5.32
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole?
The IUPAC name of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole (CID 70211432) is benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole.
What is the SMILES notation for benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole?
The canonical SMILES for benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole is Cc1cc(Cl)c2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole?
The InChIKey is XIGQGVICYZEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole?
benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole has a molecular weight of 384.91 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole is sourced from PubChem (CID 70211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).