3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole

C41H37N9O7 — CID 162158918

IUPAC3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole
SMILESCc1cnc2c(c1)[nH]c1cc(OCC[N+](=O)[O-])ccc12.O=[N+]([O-])CCCc1ccc2c(c1)[nH]c1ccncc12.O=[N+]([O-])CCc1ccc2c(c1)[nH]c1ccncc12
InChIInChI=1S/C14H13N3O3.C14H13N3O2.C13H11N3O2/c1-9-6-13-14(15-8-9)11-3-2-10(7-12(11)16-13)20-5-4-17(18)19;18-17(19)7-1-2-10-3-4-11-12-9-15-6-5-13(12)16-14(11)8-10;17-16(18)6-4-9-1-2-10-11-8-14-5-3-12(11)15-13(10)7-9/h2-3,6-8,16H,4-5H2,1H3;3-6,8-9,16H,1-2,7H2;1-3,5,7-8,15H,4,6H2
InChIKeyZMEYJFQWVNZNAR-UHFFFAOYSA-N
MW767.80 g/mol
LogP8.14
Rot. Bonds11

About 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole

3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole (PubChem CID 162158918) has the molecular formula C41H37N9O7 and a molecular weight of 767.80 g/mol. Its IUPAC name is 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole
PubChem CID162158918
Molecular FormulaC41H37N9O7
Molecular Weight767.80 g/mol
Exact Mass767.28
IUPAC Name3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole
SMILESCc1cnc2c(c1)[nH]c1cc(OCC[N+](=O)[O-])ccc12.O=[N+]([O-])CCCc1ccc2c(c1)[nH]c1ccncc12.O=[N+]([O-])CCc1ccc2c(c1)[nH]c1ccncc12
InChIInChI=1S/C14H13N3O3.C14H13N3O2.C13H11N3O2/c1-9-6-13-14(15-8-9)11-3-2-10(7-12(11)16-13)20-5-4-17(18)19;18-17(19)7-1-2-10-3-4-11-12-9-15-6-5-13(12)16-14(11)8-10;17-16(18)6-4-9-1-2-10-11-8-14-5-3-12(11)15-13(10)7-9/h2-3,6-8,16H,4-5H2,1H3;3-6,8-9,16H,1-2,7H2;1-3,5,7-8,15H,4,6H2
InChIKeyZMEYJFQWVNZNAR-UHFFFAOYSA-N
XLogP8.14
TPSA224.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.80
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole?
The IUPAC name of 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole (CID 162158918) is 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole?
The canonical SMILES for 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole is Cc1cnc2c(c1)[nH]c1cc(OCC[N+](=O)[O-])ccc12.O=[N+]([O-])CCCc1ccc2c(c1)[nH]c1ccncc12.O=[N+]([O-])CCc1ccc2c(c1)[nH]c1ccncc12.
What is the InChIKey of 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole?
The InChIKey is ZMEYJFQWVNZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3.C14H13N3O2.C13H11N3O2/c1-9-6-13-14(15-8-9)11-3-2-10(7-12(11)16-13)20-5-4-17(18)19;18-17(19)7-1-2-10-3-4-11-12-9-15-6-5-13(12)16-14(11)8-10;17-16(18)6-4-9-1-2-10-11-8-14-5-3-12(11)15-13(10)7-9/h2-3,6-8,16H,4-5H2,1H3;3-6,8-9,16H,1-2,7H2;1-3,5,7-8,15H,4,6H2.
What are the key properties of 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole?
3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole has a molecular weight of 767.80 g/mol, XLogP of 8.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 162158918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).