5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

C32H34F2N4O3S — CID 159357486

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C32H34F2N4O3S/c1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15-19,22,31H,5,11-14H2,1-4H3/i2D3
InChIKeyDESLTNDJOCTDHM-BMSJAHLVSA-N
MW595.73 g/mol
LogP7.12
Rot. Bonds8

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (PubChem CID 159357486) has the molecular formula C32H34F2N4O3S and a molecular weight of 595.73 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
PubChem CID159357486
Molecular FormulaC32H34F2N4O3S
Molecular Weight595.73 g/mol
Exact Mass595.25
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C32H34F2N4O3S/c1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15-19,22,31H,5,11-14H2,1-4H3/i2D3
InChIKeyDESLTNDJOCTDHM-BMSJAHLVSA-N
XLogP7.12
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole (CID 159357486) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1ncn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is DESLTNDJOCTDHM-BMSJAHLVSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-5-41-27-17-24(42(4,39)40)16-25-28(27)29-26(15-23(18-35-29)30-20(2)36-19-37(30)3)38(25)31(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15-19,22,31H,5,11-14H2,1-4H3/i2D3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 595.73 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 159357486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).