6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole

C26H35FN4 — CID 68940285

IUPAC6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole
SMILESCc1cc(F)cc2[nH]c(C3=CC=C4C(CCN4CCCC4CCN(C)CC4)C3C)nc12
InChIInChI=1S/C26H35FN4/c1-17-15-20(27)16-23-25(17)29-26(28-23)22-6-7-24-21(18(22)2)10-14-31(24)11-4-5-19-8-12-30(3)13-9-19/h6-7,15-16,18-19,21H,4-5,8-14H2,1-3H3,(H,28,29)
InChIKeyOLXSUZPSZGLNCJ-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.37
Rot. Bonds5

About 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole

6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole (PubChem CID 68940285) has the molecular formula C26H35FN4 and a molecular weight of 422.59 g/mol. Its IUPAC name is 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole
PubChem CID68940285
Molecular FormulaC26H35FN4
Molecular Weight422.59 g/mol
Exact Mass422.28
IUPAC Name6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole
SMILESCc1cc(F)cc2[nH]c(C3=CC=C4C(CCN4CCCC4CCN(C)CC4)C3C)nc12
InChIInChI=1S/C26H35FN4/c1-17-15-20(27)16-23-25(17)29-26(28-23)22-6-7-24-21(18(22)2)10-14-31(24)11-4-5-19-8-12-30(3)13-9-19/h6-7,15-16,18-19,21H,4-5,8-14H2,1-3H3,(H,28,29)
InChIKeyOLXSUZPSZGLNCJ-UHFFFAOYSA-N
XLogP5.37
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine
CID 143556393
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636
1-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 90981580
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
CID 169215587
5-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-N-propan-2-ylpyridin-2-amine
CID 24752045
(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
CID 153305843
5-chloro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazol-5-yl]-1H-benzimidazole
CID 42638420
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole (CID 68940285) is 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole is Cc1cc(F)cc2[nH]c(C3=CC=C4C(CCN4CCCC4CCN(C)CC4)C3C)nc12.
What is the InChIKey of 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole?
The InChIKey is OLXSUZPSZGLNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4/c1-17-15-20(27)16-23-25(17)29-26(28-23)22-6-7-24-21(18(22)2)10-14-31(24)11-4-5-19-8-12-30(3)13-9-19/h6-7,15-16,18-19,21H,4-5,8-14H2,1-3H3,(H,28,29).
What are the key properties of 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole?
6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole has a molecular weight of 422.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 68940285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).