6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate

C31H37ClN2O4 — CID 143111649

About 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate

6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate (PubChem CID 143111649) has the molecular formula C31H37ClN2O4 and a molecular weight of 537.10 g/mol. Its IUPAC name is 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate.

Molecular Properties

• Compound Name: 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate
• PubChem CID: 143111649
• Molecular Formula: C31H37ClN2O4
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.24
• IUPAC Name: 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate
• SMILES: C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C)cc1.CC.COC1=CC=C(OC=O)C1C
• InChI: InChI=1S/C21H21ClN2O.C8H10O3.C2H6/c1-3-12-25-16-7-4-14(5-8-16)21-20-17(10-11-24(21)2)18-13-15(22)6-9-19(18)23-20;1-6-7(10-2)3-4-8(6)11-5-9;1-2/h3-9,13,21,23H,1,10-12H2,2H3;3-6H,1-2H3;1-2H3
• InChIKey: WEGICBMYSVFGMA-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate?

The IUPAC name of 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate (CID 143111649) is 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate.

What is the SMILES notation for 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate?

The canonical SMILES for 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate is C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C)cc1.CC.COC1=CC=C(OC=O)C1C.

What is the InChIKey of 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate?

The InChIKey is WEGICBMYSVFGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O.C8H10O3.C2H6/c1-3-12-25-16-7-4-14(5-8-16)21-20-17(10-11-24(21)2)18-13-15(22)6-9-19(18)23-20;1-6-7(10-2)3-4-8(6)11-5-9;1-2/h3-9,13,21,23H,1,10-12H2,2H3;3-6H,1-2H3;1-2H3.

What are the key properties of 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate?

6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate has a molecular weight of 537.10 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-methyl-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;(4-methoxy-5-methylcyclopenta-1,3-dien-1-yl) formate is sourced from PubChem (CID 143111649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).