pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H20ClN3O3 — CID 171354090

IUPACpyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccnc2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-30-17-7-4-15(5-8-17)23-22-19(20-13-16(25)6-9-21(20)27-22)10-12-28(23)24(29)31-18-3-2-11-26-14-18/h2-9,11,13-14,23,27H,10,12H2,1H3
InChIKeyYDTCFSFEVWSGCZ-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.37
Rot. Bonds3

About pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 171354090) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID171354090
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Namepyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccnc2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-30-17-7-4-15(5-8-17)23-22-19(20-13-16(25)6-9-21(20)27-22)10-12-28(23)24(29)31-18-3-2-11-26-14-18/h2-9,11,13-14,23,27H,10,12H2,1H3
InChIKeyYDTCFSFEVWSGCZ-UHFFFAOYSA-N
XLogP5.37
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 171354090) is pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccnc2)cc1.
What is the InChIKey of pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YDTCFSFEVWSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-30-17-7-4-15(5-8-17)23-22-19(20-13-16(25)6-9-21(20)27-22)10-12-28(23)24(29)31-18-3-2-11-26-14-18/h2-9,11,13-14,23,27H,10,12H2,1H3.
What are the key properties of pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 433.90 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).