2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol

C27H34ClN3O — CID 24952420

IUPAC2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C27H34ClN3O/c1-17-4-11-25-24(12-17)30-26(27(2,3)32)31(25)23-9-7-22(8-10-23)29-16-18-13-19-5-6-21(28)15-20(19)14-18/h4-6,11-12,15,18,22-23,29,32H,7-10,13-14,16H2,1-3H3
InChIKeyDXTHYHSCFWRESL-UHFFFAOYSA-N
MW452.04 g/mol
LogP5.71
Rot. Bonds5

About 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol

2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol (PubChem CID 24952420) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol
PubChem CID24952420
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC Name2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol
SMILESCc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C27H34ClN3O/c1-17-4-11-25-24(12-17)30-26(27(2,3)32)31(25)23-9-7-22(8-10-23)29-16-18-13-19-5-6-21(28)15-20(19)14-18/h4-6,11-12,15,18,22-23,29,32H,7-10,13-14,16H2,1-3H3
InChIKeyDXTHYHSCFWRESL-UHFFFAOYSA-N
XLogP5.71
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol (CID 24952420) is 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol is Cc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1.
What is the InChIKey of 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol?
The InChIKey is DXTHYHSCFWRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O/c1-17-4-11-25-24(12-17)30-26(27(2,3)32)31(25)23-9-7-22(8-10-23)29-16-18-13-19-5-6-21(28)15-20(19)14-18/h4-6,11-12,15,18,22-23,29,32H,7-10,13-14,16H2,1-3H3.
What are the key properties of 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol?
2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 452.04 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-methylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 24952420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).