2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C25H23N5O7 — CID 142650641

IUPAC2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3[N+](=O)[O-])c2cn1
InChIInChI=1S/C25H23N5O7/c31-25(37-12-9-27-7-10-36-11-8-27)21-14-20-19-3-1-2-4-23(19)28(24(20)15-26-21)16-17-13-18(29(32)33)5-6-22(17)30(34)35/h1-6,13-15H,7-12,16H2
InChIKeyJZUPTAYUNVYNRY-UHFFFAOYSA-N
MW505.49 g/mol
LogP3.54
Rot. Bonds8

About 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 142650641) has the molecular formula C25H23N5O7 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID142650641
Molecular FormulaC25H23N5O7
Molecular Weight505.49 g/mol
Exact Mass505.16
IUPAC Name2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3[N+](=O)[O-])c2cn1
InChIInChI=1S/C25H23N5O7/c31-25(37-12-9-27-7-10-36-11-8-27)21-14-20-19-3-1-2-4-23(19)28(24(20)15-26-21)16-17-13-18(29(32)33)5-6-22(17)30(34)35/h1-6,13-15H,7-12,16H2
InChIKeyJZUPTAYUNVYNRY-UHFFFAOYSA-N
XLogP3.54
TPSA142.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
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 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Propyl beta-carboline-3-carboxylate
CID 123662
Nbbcc
CID 128618
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
Methyl 9-acetylpyrido[3,4-b]indole-3-carboxylate
CID 363114
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 15630152
3-Pyridinylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957538
cyclopentyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837183
2,2-dimethylpropyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837185

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 142650641) is 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])ccc3[N+](=O)[O-])c2cn1.
What is the InChIKey of 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JZUPTAYUNVYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O7/c31-25(37-12-9-27-7-10-36-11-8-27)21-14-20-19-3-1-2-4-23(19)28(24(20)15-26-21)16-17-13-18(29(32)33)5-6-22(17)30(34)35/h1-6,13-15H,7-12,16H2.
What are the key properties of 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 9-[(2,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 142650641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).