(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H30ClN5O4 — CID 67986092

IUPAC(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)Cn3cncn3)cc2)cc1
InChIInChI=1S/C31H30ClN5O4/c1-20-2-7-25(8-3-20)41-31(39)37-14-12-26-27-16-22(32)6-11-28(27)35-29(26)30(37)21-4-9-24(10-5-21)40-15-13-23(38)17-36-19-33-18-34-36/h2-11,16,18-19,23,30,35,38H,12-15,17H2,1H3/t23?,30-/m0/s1
InChIKeyQCCJWBYCCIXRCC-POYPGSECSA-N
MW572.07 g/mol
LogP5.70
Rot. Bonds8

About (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986092) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986092
Molecular FormulaC31H30ClN5O4
Molecular Weight572.07 g/mol
Exact Mass571.20
IUPAC Name(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)Cn3cncn3)cc2)cc1
InChIInChI=1S/C31H30ClN5O4/c1-20-2-7-25(8-3-20)41-31(39)37-14-12-26-27-16-22(32)6-11-28(27)35-29(26)30(37)21-4-9-24(10-5-21)40-15-13-23(38)17-36-19-33-18-34-36/h2-11,16,18-19,23,30,35,38H,12-15,17H2,1H3/t23?,30-/m0/s1
InChIKeyQCCJWBYCCIXRCC-POYPGSECSA-N
XLogP5.70
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.07
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986092) is (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)Cn3cncn3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is QCCJWBYCCIXRCC-POYPGSECSA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-20-2-7-25(8-3-20)41-31(39)37-14-12-26-27-16-22(32)6-11-28(27)35-29(26)30(37)21-4-9-24(10-5-21)40-15-13-23(38)17-36-19-33-18-34-36/h2-11,16,18-19,23,30,35,38H,12-15,17H2,1H3/t23?,30-/m0/s1.
What are the key properties of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 572.07 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).