2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine

C30H33FN6O — CID 118196386

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33FN6O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15,32H2,1-4H3/t28-/m1/s1
InChIKeyUWIXBDZWGJDKJL-MUUNZHRXSA-N
MW512.63 g/mol
LogP5.64
Rot. Bonds5

About 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine

2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine (PubChem CID 118196386) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
PubChem CID118196386
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33FN6O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15,32H2,1-4H3/t28-/m1/s1
InChIKeyUWIXBDZWGJDKJL-MUUNZHRXSA-N
XLogP5.64
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine (CID 118196386) is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine?
The InChIKey is UWIXBDZWGJDKJL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15,32H2,1-4H3/t28-/m1/s1.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine?
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine has a molecular weight of 512.63 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine is sourced from PubChem (CID 118196386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).