ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

C23H21N3O6 — CID 13392802

IUPACethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3c2c1COC
InChIInChI=1S/C23H21N3O6/c1-3-31-23(27)22-18(13-30-2)21-17-10-16(8-9-19(17)25-20(21)11-24-22)32-12-14-4-6-15(7-5-14)26(28)29/h4-11,25H,3,12-13H2,1-2H3
InChIKeyRQSIHRHFWJHKIE-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13392802) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13392802
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Nameethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3c2c1COC
InChIInChI=1S/C23H21N3O6/c1-3-31-23(27)22-18(13-30-2)21-17-10-16(8-9-19(17)25-20(21)11-24-22)32-12-14-4-6-15(7-5-14)26(28)29/h4-11,25H,3,12-13H2,1-2H3
InChIKeyRQSIHRHFWJHKIE-UHFFFAOYSA-N
XLogP4.53
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13392802) is ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3c2c1COC.
What is the InChIKey of ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RQSIHRHFWJHKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-3-31-23(27)22-18(13-30-2)21-17-10-16(8-9-19(17)25-20(21)11-24-22)32-12-14-4-6-15(7-5-14)26(28)29/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13392802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).