(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C30H30ClN5O4 — CID 88994536

IUPAC(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(C)cc2)=CC(Cl)CC=4)cc1OCCn1cncn1
InChIInChI=1S/C30H30ClN5O4/c1-19-3-7-22(8-4-19)40-30(37)36-12-11-23-24-16-21(31)6-9-25(24)34-28(23)29(36)20-5-10-26(38-2)27(15-20)39-14-13-35-18-32-17-33-35/h3-5,7-10,15-18,21,29,34H,6,11-14H2,1-2H3
InChIKeyLXQTUOFXIDILQQ-UHFFFAOYSA-N
MW560.05 g/mol
LogP3.72
Rot. Bonds7

About (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994536) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88994536
Molecular FormulaC30H30ClN5O4
Molecular Weight560.05 g/mol
Exact Mass559.20
IUPAC Name(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(C)cc2)=CC(Cl)CC=4)cc1OCCn1cncn1
InChIInChI=1S/C30H30ClN5O4/c1-19-3-7-22(8-4-19)40-30(37)36-12-11-23-24-16-21(31)6-9-25(24)34-28(23)29(36)20-5-10-26(38-2)27(15-20)39-14-13-35-18-32-17-33-35/h3-5,7-10,15-18,21,29,34H,6,11-14H2,1-2H3
InChIKeyLXQTUOFXIDILQQ-UHFFFAOYSA-N
XLogP3.72
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88994536) is (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(C)cc2)=CC(Cl)CC=4)cc1OCCn1cncn1.
What is the InChIKey of (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is LXQTUOFXIDILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-19-3-7-22(8-4-19)40-30(37)36-12-11-23-24-16-21(31)6-9-25(24)34-28(23)29(36)20-5-10-26(38-2)27(15-20)39-14-13-35-18-32-17-33-35/h3-5,7-10,15-18,21,29,34H,6,11-14H2,1-2H3.
What are the key properties of (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 560.05 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-chloro-1-[4-methoxy-3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).