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

C31H31Cl2N5O4 — CID 70650791

IUPAC(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)cc1OCCCCn1cncn1
InChIInChI=1S/C31H31Cl2N5O4/c1-40-27-11-4-20(16-28(27)41-15-3-2-13-37-19-34-18-35-37)30-29-24(25-17-22(33)7-10-26(25)36-29)12-14-38(30)31(39)42-23-8-5-21(32)6-9-23/h4-6,8-11,16-19,22,30,36H,2-3,7,12-15H2,1H3
InChIKeyDKCUHBCOSWTYGX-UHFFFAOYSA-N
MW608.53 g/mol
LogP4.85
Rot. Bonds9

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

(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650791) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650791
Molecular FormulaC31H31Cl2N5O4
Molecular Weight608.53 g/mol
Exact Mass607.18
IUPAC Name(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)cc1OCCCCn1cncn1
InChIInChI=1S/C31H31Cl2N5O4/c1-40-27-11-4-20(16-28(27)41-15-3-2-13-37-19-34-18-35-37)30-29-24(25-17-22(33)7-10-26(25)36-29)12-14-38(30)31(39)42-23-8-5-21(32)6-9-23/h4-6,8-11,16-19,22,30,36H,2-3,7,12-15H2,1H3
InChIKeyDKCUHBCOSWTYGX-UHFFFAOYSA-N
XLogP4.85
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]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-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650791) is (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]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-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=CC(Cl)CC=4)cc1OCCCCn1cncn1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is DKCUHBCOSWTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-40-27-11-4-20(16-28(27)41-15-3-2-13-37-19-34-18-35-37)30-29-24(25-17-22(33)7-10-26(25)36-29)12-14-38(30)31(39)42-23-8-5-21(32)6-9-23/h4-6,8-11,16-19,22,30,36H,2-3,7,12-15H2,1H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 608.53 g/mol, XLogP of 4.85, 9 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-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).