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

C32H33F2N3O2 — CID 122659450

IUPAC2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-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(c3ccc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33F2N3O2/c1-18-16-35-19(2)29(18)21-13-28-30(36-17-21)25-7-5-22(32(3,4)38)14-27(25)37(28)31(20-9-11-39-12-10-20)24-8-6-23(33)15-26(24)34/h5-8,13-15,17,20,31,38H,9-12,16H2,1-4H3
InChIKeyFLAUZKOXZOSYBK-UHFFFAOYSA-N
MW529.63 g/mol
LogP6.96
Rot. Bonds5

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

2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659450) has the molecular formula C32H33F2N3O2 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659450
Molecular FormulaC32H33F2N3O2
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-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(c3ccc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33F2N3O2/c1-18-16-35-19(2)29(18)21-13-28-30(36-17-21)25-7-5-22(32(3,4)38)14-27(25)37(28)31(20-9-11-39-12-10-20)24-8-6-23(33)15-26(24)34/h5-8,13-15,17,20,31,38H,9-12,16H2,1-4H3
InChIKeyFLAUZKOXZOSYBK-UHFFFAOYSA-N
XLogP6.96
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659450) is 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-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-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-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(c3ccc(F)cc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is FLAUZKOXZOSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O2/c1-18-16-35-19(2)29(18)21-13-28-30(36-17-21)25-7-5-22(32(3,4)38)14-27(25)37(28)31(20-9-11-39-12-10-20)24-8-6-23(33)15-26(24)34/h5-8,13-15,17,20,31,38H,9-12,16H2,1-4H3.
What are the key properties of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 529.63 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).