2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol

C26H31BrClN3O — CID 24952055

IUPAC2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C26H31BrClN3O/c1-26(2,32)25-30-23-14-20(28)5-10-24(23)31(25)22-8-6-21(7-9-22)29-15-16-11-17-3-4-19(27)13-18(17)12-16/h3-5,10,13-14,16,21-22,29,32H,6-9,11-12,15H2,1-2H3/t16-,21?,22?/m0/s1
InChIKeyHWJLMOLODKBEJW-XDGVHFHYSA-N
MW516.91 g/mol
LogP6.17
Rot. Bonds5

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

2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol (PubChem CID 24952055) has the molecular formula C26H31BrClN3O and a molecular weight of 516.91 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol
PubChem CID24952055
Molecular FormulaC26H31BrClN3O
Molecular Weight516.91 g/mol
Exact Mass515.13
IUPAC Name2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIInChI=1S/C26H31BrClN3O/c1-26(2,32)25-30-23-14-20(28)5-10-24(23)31(25)22-8-6-21(7-9-22)29-15-16-11-17-3-4-19(27)13-18(17)12-16/h3-5,10,13-14,16,21-22,29,32H,6-9,11-12,15H2,1-2H3/t16-,21?,22?/m0/s1
InChIKeyHWJLMOLODKBEJW-XDGVHFHYSA-N
XLogP6.17
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol with MolForge

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Related Compounds

cis-(S)-2-({4-[5-Chloro-2-(1-hydroxy-1-methyl-ethyl)-benzoimidazol-1-yl]-cyclohexylamino}-methyl)-indan-5-carbonitrile
CID 24808474
cis-2-(5-Chloro-1-{4-[(indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 24952056
N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine
CID 59135471
cis-2-(5-Chloro-1-{4-[(5-chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135478
(2R)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 59135482
cis-2-(5-Chloro-1-{4-[(5-trifluoromethyl-indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135486
2-[1-[1-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68851056
2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68851057
cis-2-(1-{4-[(5-chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-5-methyl-1H-benzoimidazol-2-yl)-propan-2-ol
CID 24952420
cis-(R)-2-(1-{4-[(5-Bromo-indan-2-ylmethyl)-amino]-cyclohexyl}-5-chloro-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135469
2-[1-[4-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol
CID 66876797
N-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methyl]-4-(2,5-dimethylbenzimidazol-1-yl)cyclohexan-1-amine;hydrochloride
CID 66876986

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol (CID 24952055) is 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol is CC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NC[C@H]2Cc3ccc(Br)cc3C2)CC1.
What is the InChIKey of 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol?
The InChIKey is HWJLMOLODKBEJW-XDGVHFHYSA-N. The full InChI is InChI=1S/C26H31BrClN3O/c1-26(2,32)25-30-23-14-20(28)5-10-24(23)31(25)22-8-6-21(7-9-22)29-15-16-11-17-3-4-19(27)13-18(17)12-16/h3-5,10,13-14,16,21-22,29,32H,6-9,11-12,15H2,1-2H3/t16-,21?,22?/m0/s1.
What are the key properties of 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol?
2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol has a molecular weight of 516.91 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2S)-5-bromo-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]-5-chlorobenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 24952055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).