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

C29H27Cl2N5O4 — CID 70650795

IUPAC(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1cc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)ccc1OCCn1cncn1
InChIInChI=1S/C29H27Cl2N5O4/c1-38-26-14-18(2-9-25(26)39-13-12-35-17-32-16-33-35)28-27-22(23-15-20(31)5-8-24(23)34-27)10-11-36(28)29(37)40-21-6-3-19(30)4-7-21/h2-4,6-9,14-17,20,28,34H,5,10-13H2,1H3
InChIKeyKHNQEYVAEOJKHT-UHFFFAOYSA-N
MW580.47 g/mol
LogP4.07
Rot. Bonds7

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

(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650795) has the molecular formula C29H27Cl2N5O4 and a molecular weight of 580.47 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650795
Molecular FormulaC29H27Cl2N5O4
Molecular Weight580.47 g/mol
Exact Mass579.14
IUPAC Name(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1cc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)ccc1OCCn1cncn1
InChIInChI=1S/C29H27Cl2N5O4/c1-38-26-14-18(2-9-25(26)39-13-12-35-17-32-16-33-35)28-27-22(23-15-20(31)5-8-24(23)34-27)10-11-36(28)29(37)40-21-6-3-19(30)4-7-21/h2-4,6-9,14-17,20,28,34H,5,10-13H2,1H3
InChIKeyKHNQEYVAEOJKHT-UHFFFAOYSA-N
XLogP4.07
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650795) is (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1cc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)ccc1OCCn1cncn1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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 KHNQEYVAEOJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4/c1-38-26-14-18(2-9-25(26)39-13-12-35-17-32-16-33-35)28-27-22(23-15-20(31)5-8-24(23)34-27)10-11-36(28)29(37)40-21-6-3-19(30)4-7-21/h2-4,6-9,14-17,20,28,34H,5,10-13H2,1H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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 580.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[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 70650795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).