(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole

C30H22ClFN6 — CID 58398327

IUPAC(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(-c2n[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4cccnc4)(c4cccc(Cl)c4)N3)n2)cc1
InChIInChI=1S/C30H22ClFN6/c31-21-7-3-5-19(15-21)30(20-6-4-14-33-17-20)27-24(23-8-1-2-9-25(23)34-27)16-26(36-30)29-35-28(37-38-29)18-10-12-22(32)13-11-18/h1-15,17,26,34,36H,16H2,(H,35,37,38)/t26-,30?/m1/s1
InChIKeyQNHHAIRGQCINPW-FIQOPJFZSA-N
MW521.00 g/mol
LogP6.32
Rot. Bonds4

About (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 58398327) has the molecular formula C30H22ClFN6 and a molecular weight of 521.00 g/mol. Its IUPAC name is (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID58398327
Molecular FormulaC30H22ClFN6
Molecular Weight521.00 g/mol
Exact Mass520.16
IUPAC Name(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(-c2n[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4cccnc4)(c4cccc(Cl)c4)N3)n2)cc1
InChIInChI=1S/C30H22ClFN6/c31-21-7-3-5-19(15-21)30(20-6-4-14-33-17-20)27-24(23-8-1-2-9-25(23)34-27)16-26(36-30)29-35-28(37-38-29)18-10-12-22(32)13-11-18/h1-15,17,26,34,36H,16H2,(H,35,37,38)/t26-,30?/m1/s1
InChIKeyQNHHAIRGQCINPW-FIQOPJFZSA-N
XLogP6.32
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

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1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
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CID 168272497
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275406
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
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N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 58398327) is (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1ccc(-c2n[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4cccnc4)(c4cccc(Cl)c4)N3)n2)cc1.
What is the InChIKey of (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is QNHHAIRGQCINPW-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H22ClFN6/c31-21-7-3-5-19(15-21)30(20-6-4-14-33-17-20)27-24(23-8-1-2-9-25(23)34-27)16-26(36-30)29-35-28(37-38-29)18-10-12-22(32)13-11-18/h1-15,17,26,34,36H,16H2,(H,35,37,38)/t26-,30?/m1/s1.
What are the key properties of (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 521.00 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 58398327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).