2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole

C31H38ClF2N5 — CID 69042090

IUPAC2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole
SMILESCN1CCC(CCCC(C2CCN(C)CC2)n2cc(Cl)c3c(-c4nc5cc(F)c(F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C31H38ClF2N5/c1-37-13-9-20(10-14-37)5-3-7-28(21-11-15-38(2)16-12-21)39-19-23(32)30-22(6-4-8-29(30)39)31-35-26-17-24(33)25(34)18-27(26)36-31/h4,6,8,17-21,28H,3,5,7,9-16H2,1-2H3,(H,35,36)
InChIKeyOSMIXJGNZKFUPG-UHFFFAOYSA-N
MW554.13 g/mol
LogP7.51
Rot. Bonds7

About 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole

2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole (PubChem CID 69042090) has the molecular formula C31H38ClF2N5 and a molecular weight of 554.13 g/mol. Its IUPAC name is 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole
PubChem CID69042090
Molecular FormulaC31H38ClF2N5
Molecular Weight554.13 g/mol
Exact Mass553.28
IUPAC Name2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole
SMILESCN1CCC(CCCC(C2CCN(C)CC2)n2cc(Cl)c3c(-c4nc5cc(F)c(F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C31H38ClF2N5/c1-37-13-9-20(10-14-37)5-3-7-28(21-11-15-38(2)16-12-21)39-19-23(32)30-22(6-4-8-29(30)39)31-35-26-17-24(33)25(34)18-27(26)36-31/h4,6,8,17-21,28H,3,5,7,9-16H2,1-2H3,(H,35,36)
InChIKeyOSMIXJGNZKFUPG-UHFFFAOYSA-N
XLogP7.51
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.13
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole (CID 69042090) is 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole is CN1CCC(CCCC(C2CCN(C)CC2)n2cc(Cl)c3c(-c4nc5cc(F)c(F)cc5[nH]4)cccc32)CC1.
What is the InChIKey of 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole?
The InChIKey is OSMIXJGNZKFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClF2N5/c1-37-13-9-20(10-14-37)5-3-7-28(21-11-15-38(2)16-12-21)39-19-23(32)30-22(6-4-8-29(30)39)31-35-26-17-24(33)25(34)18-27(26)36-31/h4,6,8,17-21,28H,3,5,7,9-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole?
2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole has a molecular weight of 554.13 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,4-bis(1-methylpiperidin-4-yl)butyl]-3-chloroindol-4-yl]-5,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 69042090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).