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

C30H29Cl2N5O4 — CID 70650786

IUPAC(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]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)ccc1OCCCn1cncn1
InChIInChI=1S/C30H29Cl2N5O4/c1-39-27-15-19(3-10-26(27)40-14-2-12-36-18-33-17-34-36)29-28-23(24-16-21(32)6-9-25(24)35-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-5,7-10,15-18,21,29,35H,2,6,11-14H2,1H3
InChIKeyNOILLOBCQKVICM-UHFFFAOYSA-N
MW594.50 g/mol
LogP4.46
Rot. Bonds8

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

(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650786) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]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-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650786
Molecular FormulaC30H29Cl2N5O4
Molecular Weight594.50 g/mol
Exact Mass593.16
IUPAC Name(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]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)ccc1OCCCn1cncn1
InChIInChI=1S/C30H29Cl2N5O4/c1-39-27-15-19(3-10-26(27)40-14-2-12-36-18-33-17-34-36)29-28-23(24-16-21(32)6-9-25(24)35-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-5,7-10,15-18,21,29,35H,2,6,11-14H2,1H3
InChIKeyNOILLOBCQKVICM-UHFFFAOYSA-N
XLogP4.46
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.50
LogP ≤ 54.46
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-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]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-[3-(1,2,4-triazol-1-yl)propoxy]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-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650786) is (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]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-[3-(1,2,4-triazol-1-yl)propoxy]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-[3-(1,2,4-triazol-1-yl)propoxy]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)ccc1OCCCn1cncn1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NOILLOBCQKVICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-39-27-15-19(3-10-26(27)40-14-2-12-36-18-33-17-34-36)29-28-23(24-16-21(32)6-9-25(24)35-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-5,7-10,15-18,21,29,35H,2,6,11-14H2,1H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-[3-methoxy-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 594.50 g/mol, XLogP of 4.46, 8 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-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).