2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C66H70F4N6O2 — CID 158782790

IUPAC2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C33H35F2N3O/c2*1-20-18-36-21(2)29(20)24-16-28-30(37-19-24)26-11-10-25(32(3,4)39)17-27(26)38(28)31(22-8-6-5-7-9-22)23-12-14-33(34,35)15-13-23/h2*5-11,16-17,19,23,31,39H,12-15,18H2,1-4H3
InChIKeyIRHHWGLDUMCMBW-UHFFFAOYSA-N
MW1055.32 g/mol
LogP16.16
Rot. Bonds10

About 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158782790) has the molecular formula C66H70F4N6O2 and a molecular weight of 1055.32 g/mol. Its IUPAC name is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID158782790
Molecular FormulaC66H70F4N6O2
Molecular Weight1055.32 g/mol
Exact Mass1054.55
IUPAC Name2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C33H35F2N3O/c2*1-20-18-36-21(2)29(20)24-16-28-30(37-19-24)26-11-10-25(32(3,4)39)17-27(26)38(28)31(22-8-6-5-7-9-22)23-12-14-33(34,35)15-13-23/h2*5-11,16-17,19,23,31,39H,12-15,18H2,1-4H3
InChIKeyIRHHWGLDUMCMBW-UHFFFAOYSA-N
XLogP16.16
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.32
LogP ≤ 516.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bms-986158
CID 118196485
2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
CID 122688442
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10683290, Example 11
CID 122688381
US10683290, Example 20
CID 122688409
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
2-[8-fluoro-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 154022894
2-[6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164608862
2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164610511

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158782790) is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is IRHHWGLDUMCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H35F2N3O/c2*1-20-18-36-21(2)29(20)24-16-28-30(37-19-24)26-11-10-25(32(3,4)39)17-27(26)38(28)31(22-8-6-5-7-9-22)23-12-14-33(34,35)15-13-23/h2*5-11,16-17,19,23,31,39H,12-15,18H2,1-4H3.
What are the key properties of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1055.32 g/mol, XLogP of 16.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158782790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).