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

C33H35F2N3O — CID 122659431

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
InChIInChI=1S/C33H35F2N3O/c1-20-18-36-21(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/h5-11,16-17,19,23,31,39H,12-15,18H2,1-4H3
InChIKeyJIDVIGAIYHNXGZ-UHFFFAOYSA-N
MW527.66 g/mol
LogP8.08
Rot. Bonds5

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 122659431) has the molecular formula C33H35F2N3O and a molecular weight of 527.66 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 CID122659431
Molecular FormulaC33H35F2N3O
Molecular Weight527.66 g/mol
Exact Mass527.27
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
InChIInChI=1S/C33H35F2N3O/c1-20-18-36-21(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/h5-11,16-17,19,23,31,39H,12-15,18H2,1-4H3
InChIKeyJIDVIGAIYHNXGZ-UHFFFAOYSA-N
XLogP8.08
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 122659431) 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.
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 JIDVIGAIYHNXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O/c1-20-18-36-21(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/h5-11,16-17,19,23,31,39H,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 527.66 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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 122659431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).