[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)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 pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)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 pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate

[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157358758) has the molecular formula C93H75Cl2N13O15 and a molecular weight of 1685.60 g/mol. Its IUPAC name is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name	[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
PubChem CID	157358758
Molecular Formula	C93H75Cl2N13O15
Molecular Weight	1685.60 g/mol
Exact Mass	1683.49
IUPAC Name	[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate
SMILES	CCOC(=O)c1cc2c3ccccc3n(Cc3ccc(C)c([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3C#N)c2cn1.COCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1
InChI	InChI=1S/C25H17Cl2N3O2.C24H22N4O7.C22H19N3O4.C22H17N3O2/c26-18-7-8-22(27)17(10-18)14-30-23-6-2-1-5-20(23)21-11-19(29-13-24(21)30)15-32-25(31)16-4-3-9-28-12-16;1-14(2)35-24(29)23-19(13-34-3)22-18-6-4-5-7-20(18)26(21(22)11-25-23)12-15-8-16(27(30)31)10-17(9-15)28(32)33;1-3-29-22(26)18-11-17-16-6-4-5-7-19(16)24(21(17)12-23-18)13-15-9-8-14(2)20(10-15)25(27)28;1-2-27-22(26)19-11-18-17-9-5-6-10-20(17)25(21(18)13-24-19)14-16-8-4-3-7-15(16)12-23/h1-13H,14-15H2;4-11,14H,12-13H2,1-3H3;4-12H,3,13H2,1-2H3;3-11,13H,2,14H2,1H3
InChIKey	BIJUUJBMXBBYGV-UHFFFAOYSA-N
XLogP	19.98
TPSA	351.81 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	22
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.60
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', '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 pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate (CID 157358758) is [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)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 pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3ccc(C)c([N+](=O)[O-])c3)c2cn1.CCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3C#N)c2cn1.COCc1c(C(=O)OC(C)C)ncc2c1c1ccccc1n2Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(OCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1cccnc1.

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

The InChIKey is BIJUUJBMXBBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2.C24H22N4O7.C22H19N3O4.C22H17N3O2/c26-18-7-8-22(27)17(10-18)14-30-23-6-2-1-5-20(23)21-11-19(29-13-24(21)30)15-32-25(31)16-4-3-9-28-12-16;1-14(2)35-24(29)23-19(13-34-3)22-18-6-4-5-7-20(18)26(21(22)11-25-23)12-15-8-16(27(30)31)10-17(9-15)28(32)33;1-3-29-22(26)18-11-17-16-6-4-5-7-19(16)24(21(17)12-23-18)13-15-9-8-14(2)20(10-15)25(27)28;1-2-27-22(26)19-11-18-17-9-5-6-10-20(17)25(21(18)13-24-19)14-16-8-4-3-7-15(16)12-23/h1-13H,14-15H2;4-11,14H,12-13H2,1-3H3;4-12H,3,13H2,1-2H3;3-11,13H,2,14H2,1H3.

What are the key properties of [9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)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 pyridine-3-carboxylate;ethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(4-methyl-3-nitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 9-[(3,5-dinitrophenyl)methyl]-4-(methoxymethyl)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).