[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 158386757) has the molecular formula C86H68Cl4N12O14 and a molecular weight of 1635.37 g/mol. Its IUPAC name is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name	[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID	158386757
Molecular Formula	C86H68Cl4N12O14
Molecular Weight	1635.37 g/mol
Exact Mass	1632.37
IUPAC Name	[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILES	CCOC(=O)c1cc2c3cc(N)ccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)C1CC1
InChI	InChI=1S/C23H18Cl2N2O2.C21H17Cl2N3O2.C21H16N4O6.C21H17N3O4/c24-16-7-8-20(25)15(9-16)12-27-21-4-2-1-3-18(21)19-10-17(26-11-22(19)27)13-29-23(28)14-5-6-14;1-2-28-21(27)18-9-16-15-8-14(24)4-6-19(15)26(20(16)10-25-18)11-12-7-13(22)3-5-17(12)23;1-2-31-21(26)18-10-17-16-5-3-4-6-19(16)23(20(17)11-22-18)12-13-7-14(24(27)28)9-15(8-13)25(29)30;1-2-28-21(25)18-11-17-16-8-3-4-9-19(16)23(20(17)12-22-18)13-14-6-5-7-15(10-14)24(26)27/h1-4,7-11,14H,5-6,12-13H2;3-10H,2,11,24H2,1H3;3-11H,2,12H2,1H3;3-12H,2,13H2,1H3
InChIKey	GWLPIKPPHACWOZ-UHFFFAOYSA-N
XLogP	19.85
TPSA	331.92 Å²
H-Bond Donors	1
H-Bond Acceptors	23
Rotatable Bonds	20
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.37
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 158386757) is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3cc(N)ccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2cn1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)C1CC1.

What is the InChIKey of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is GWLPIKPPHACWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2.C21H17Cl2N3O2.C21H16N4O6.C21H17N3O4/c24-16-7-8-20(25)15(9-16)12-27-21-4-2-1-3-18(21)19-10-17(26-11-22(19)27)13-29-23(28)14-5-6-14;1-2-28-21(27)18-9-16-15-8-14(24)4-6-19(15)26(20(16)10-25-18)11-12-7-13(22)3-5-17(12)23;1-2-31-21(26)18-10-17-16-5-3-4-6-19(16)23(20(17)11-22-18)12-13-7-14(24(27)28)9-15(8-13)25(29)30;1-2-28-21(25)18-11-17-16-8-3-4-9-19(16)23(20(17)12-22-18)13-14-6-5-7-15(10-14)24(26)27/h1-4,7-11,14H,5-6,12-13H2;3-10H,2,11,24H2,1H3;3-11H,2,12H2,1H3;3-12H,2,13H2,1H3.

What are the key properties of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

Where does this data come from?

All data for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl cyclopropanecarboxylate;ethyl 6-amino-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 158386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).