2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole

C31H39ClFN5 — CID 69045387

IUPAC2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(ccn4C(CCC4CCN(C)CC4)C4CCN(C)CC4)c3Cl)nc12
InChIInChI=1S/C31H39ClFN5/c1-20-25(33)6-7-26-30(20)35-31(34-26)24-5-9-28-23(29(24)32)14-19-38(28)27(22-12-17-37(3)18-13-22)8-4-21-10-15-36(2)16-11-21/h5-7,9,14,19,21-22,27H,4,8,10-13,15-18H2,1-3H3,(H,34,35)
InChIKeyXCFXVAUDVDQXAJ-UHFFFAOYSA-N
MW536.14 g/mol
LogP7.29
Rot. Bonds6

About 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole

2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (PubChem CID 69045387) has the molecular formula C31H39ClFN5 and a molecular weight of 536.14 g/mol. Its IUPAC name is 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
PubChem CID69045387
Molecular FormulaC31H39ClFN5
Molecular Weight536.14 g/mol
Exact Mass535.29
IUPAC Name2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc4c(ccn4C(CCC4CCN(C)CC4)C4CCN(C)CC4)c3Cl)nc12
InChIInChI=1S/C31H39ClFN5/c1-20-25(33)6-7-26-30(20)35-31(34-26)24-5-9-28-23(29(24)32)14-19-38(28)27(22-12-17-37(3)18-13-22)8-4-21-10-15-36(2)16-11-21/h5-7,9,14,19,21-22,27H,4,8,10-13,15-18H2,1-3H3,(H,34,35)
InChIKeyXCFXVAUDVDQXAJ-UHFFFAOYSA-N
XLogP7.29
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.14
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole (CID 69045387) is 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is Cc1c(F)ccc2[nH]c(-c3ccc4c(ccn4C(CCC4CCN(C)CC4)C4CCN(C)CC4)c3Cl)nc12.
What is the InChIKey of 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is XCFXVAUDVDQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN5/c1-20-25(33)6-7-26-30(20)35-31(34-26)24-5-9-28-23(29(24)32)14-19-38(28)27(22-12-17-37(3)18-13-22)8-4-21-10-15-36(2)16-11-21/h5-7,9,14,19,21-22,27H,4,8,10-13,15-18H2,1-3H3,(H,34,35).
What are the key properties of 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole?
2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 536.14 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,3-bis(1-methylpiperidin-4-yl)propyl]-4-chloroindol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 69045387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).