1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

C26H26Cl2N2O2 — CID 10276853

IUPAC1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCC[C@@H]1O)C2=O
InChIInChI=1S/C26H26Cl2N2O2/c1-16-24-22(14-15-29(26(24)32)21-8-4-5-9-23(21)31)30(20-7-3-2-6-19(20)28)25(16)17-10-12-18(27)13-11-17/h2-3,6-7,10-13,21,23,31H,4-5,8-9,14-15H2,1H3/t21?,23-/m0/s1
InChIKeyYKTGUMSBZDGAER-YANBTOMASA-N
MW469.41 g/mol
LogP6.06
Rot. Bonds3

About 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 10276853) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
PubChem CID10276853
Molecular FormulaC26H26Cl2N2O2
Molecular Weight469.41 g/mol
Exact Mass468.14
IUPAC Name1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCC[C@@H]1O)C2=O
InChIInChI=1S/C26H26Cl2N2O2/c1-16-24-22(14-15-29(26(24)32)21-8-4-5-9-23(21)31)30(20-7-3-2-6-19(20)28)25(16)17-10-12-18(27)13-11-17/h2-3,6-7,10-13,21,23,31H,4-5,8-9,14-15H2,1H3/t21?,23-/m0/s1
InChIKeyYKTGUMSBZDGAER-YANBTOMASA-N
XLogP6.06
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (CID 10276853) is 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCC[C@@H]1O)C2=O.
What is the InChIKey of 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YKTGUMSBZDGAER-YANBTOMASA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c1-16-24-22(14-15-29(26(24)32)21-8-4-5-9-23(21)31)30(20-7-3-2-6-19(20)28)25(16)17-10-12-18(27)13-11-17/h2-3,6-7,10-13,21,23,31H,4-5,8-9,14-15H2,1H3/t21?,23-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 469.41 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-[(2S)-2-hydroxycyclohexyl]-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 10276853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).