benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole

C36H41ClF2N4O2 — CID 67701830

IUPACbenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole
SMILESCN1CCC(c2c[nH]c3cc(F)c(F)cc23)CC1.Cc1cc(Cl)c2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19ClN2.C14H16F2N2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;1-18-4-2-9(3-5-18)11-8-17-14-7-13(16)12(15)6-10(11)14;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;6-9,17H,2-5H2,1H3;1-5H,(H,8,9)
InChIKeyVWVHMFSFOUIPGZ-UHFFFAOYSA-N
MW635.20 g/mol
LogP8.58
Rot. Bonds3

About benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole

benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole (PubChem CID 67701830) has the molecular formula C36H41ClF2N4O2 and a molecular weight of 635.20 g/mol. Its IUPAC name is benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole.

Molecular Properties

Compound Namebenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole
PubChem CID67701830
Molecular FormulaC36H41ClF2N4O2
Molecular Weight635.20 g/mol
Exact Mass634.29
IUPAC Namebenzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole
SMILESCN1CCC(c2c[nH]c3cc(F)c(F)cc23)CC1.Cc1cc(Cl)c2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19ClN2.C14H16F2N2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;1-18-4-2-9(3-5-18)11-8-17-14-7-13(16)12(15)6-10(11)14;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;6-9,17H,2-5H2,1H3;1-5H,(H,8,9)
InChIKeyVWVHMFSFOUIPGZ-UHFFFAOYSA-N
XLogP8.58
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.20
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole?
The IUPAC name of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole (CID 67701830) is benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-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;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole?
The canonical SMILES for benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole is CN1CCC(c2c[nH]c3cc(F)c(F)cc23)CC1.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;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole?
The InChIKey is VWVHMFSFOUIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2.C14H16F2N2.C7H6O2/c1-10-7-12-13(9-17-15(12)14(16)8-10)11-3-5-18(2)6-4-11;1-18-4-2-9(3-5-18)11-8-17-14-7-13(16)12(15)6-10(11)14;8-7(9)6-4-2-1-3-5-6/h7-9,11,17H,3-6H2,1-2H3;6-9,17H,2-5H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole?
benzoic acid;7-chloro-5-methyl-3-(1-methylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole has a molecular weight of 635.20 g/mol, XLogP of 8.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 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;5,6-difluoro-3-(1-methylpiperidin-4-yl)-1H-indole is sourced from PubChem (CID 67701830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).