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

C29H25Cl2N5O3 — CID 67986045

IUPAC(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(OCCCn2ccnn2)cc1
InChIInChI=1S/C29H25Cl2N5O3/c30-20-4-9-23(10-5-20)39-29(37)36-15-12-24-25-18-21(31)6-11-26(25)33-27(24)28(36)19-2-7-22(8-3-19)38-17-1-14-35-16-13-32-34-35/h2-11,13,16,18,28,33H,1,12,14-15,17H2/t28-/m1/s1
InChIKeyJNCNSRCDWREYQK-MUUNZHRXSA-N
MW562.46 g/mol
LogP6.68
Rot. Bonds7

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

(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986045) has the molecular formula C29H25Cl2N5O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986045
Molecular FormulaC29H25Cl2N5O3
Molecular Weight562.46 g/mol
Exact Mass561.13
IUPAC Name(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(OCCCn2ccnn2)cc1
InChIInChI=1S/C29H25Cl2N5O3/c30-20-4-9-23(10-5-20)39-29(37)36-15-12-24-25-18-21(31)6-11-26(25)33-27(24)28(36)19-2-7-22(8-3-19)38-17-1-14-35-16-13-32-34-35/h2-11,13,16,18,28,33H,1,12,14-15,17H2/t28-/m1/s1
InChIKeyJNCNSRCDWREYQK-MUUNZHRXSA-N
XLogP6.68
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986045) is (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(OCCCn2ccnn2)cc1.
What is the InChIKey of (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is JNCNSRCDWREYQK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3/c30-20-4-9-23(10-5-20)39-29(37)36-15-12-24-25-18-21(31)6-11-26(25)33-27(24)28(36)19-2-7-22(8-3-19)38-17-1-14-35-16-13-32-34-35/h2-11,13,16,18,28,33H,1,12,14-15,17H2/t28-/m1/s1.
What are the key properties of (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 562.46 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).