2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone

C32H31N5O2 — CID 161425209

IUPAC2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
SMILESCn1cc2cc(C3=NCc4ccc(C(=O)C[C@@H]5CCC[C@](O)(Cn6cnc7ccccc76)C5)cc43)ccc2n1
InChIInChI=1S/C32H31N5O2/c1-36-18-25-14-23(10-11-27(25)35-36)31-26-15-22(8-9-24(26)17-33-31)30(38)13-21-5-4-12-32(39,16-21)19-37-20-34-28-6-2-3-7-29(28)37/h2-3,6-11,14-15,18,20-21,39H,4-5,12-13,16-17,19H2,1H3/t21-,32+/m0/s1
InChIKeyVXGOPOINIZMGGV-GFJKYASSSA-N
MW517.63 g/mol
LogP5.47
Rot. Bonds6

About 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone

2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 161425209) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
PubChem CID161425209
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
SMILESCn1cc2cc(C3=NCc4ccc(C(=O)C[C@@H]5CCC[C@](O)(Cn6cnc7ccccc76)C5)cc43)ccc2n1
InChIInChI=1S/C32H31N5O2/c1-36-18-25-14-23(10-11-27(25)35-36)31-26-15-22(8-9-24(26)17-33-31)30(38)13-21-5-4-12-32(39,16-21)19-37-20-34-28-6-2-3-7-29(28)37/h2-3,6-11,14-15,18,20-21,39H,4-5,12-13,16-17,19H2,1H3/t21-,32+/m0/s1
InChIKeyVXGOPOINIZMGGV-GFJKYASSSA-N
XLogP5.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone (CID 161425209) is 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone is Cn1cc2cc(C3=NCc4ccc(C(=O)C[C@@H]5CCC[C@](O)(Cn6cnc7ccccc76)C5)cc43)ccc2n1.
What is the InChIKey of 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is VXGOPOINIZMGGV-GFJKYASSSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-36-18-25-14-23(10-11-27(25)35-36)31-26-15-22(8-9-24(26)17-33-31)30(38)13-21-5-4-12-32(39,16-21)19-37-20-34-28-6-2-3-7-29(28)37/h2-3,6-11,14-15,18,20-21,39H,4-5,12-13,16-17,19H2,1H3/t21-,32+/m0/s1.
What are the key properties of 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone?
2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 517.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 161425209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).