4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C40H30N6O12 — CID 158031018

IUPAC4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3c12.COCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c12
InChIInChI=1S/2C20H15N3O6/c1-28-10-15-18-14-8-13(29-12-4-2-11(3-5-12)23(26)27)6-7-16(14)22-17(18)9-21-19(15)20(24)25;1-28-10-13-18-12-8-11(29-17-5-3-2-4-16(17)23(26)27)6-7-14(12)22-15(18)9-21-19(13)20(24)25/h2*2-9,22H,10H2,1H3,(H,24,25)
InChIKeyFHEGJXSIAYGZHJ-UHFFFAOYSA-N
MW786.71 g/mol
LogP8.52
Rot. Bonds12

About 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid

4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 158031018) has the molecular formula C40H30N6O12 and a molecular weight of 786.71 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID158031018
Molecular FormulaC40H30N6O12
Molecular Weight786.71 g/mol
Exact Mass786.19
IUPAC Name4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3c12.COCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c12
InChIInChI=1S/2C20H15N3O6/c1-28-10-15-18-14-8-13(29-12-4-2-11(3-5-12)23(26)27)6-7-16(14)22-17(18)9-21-19(15)20(24)25;1-28-10-13-18-12-8-11(29-17-5-3-2-4-16(17)23(26)27)6-7-14(12)22-15(18)9-21-19(13)20(24)25/h2*2-9,22H,10H2,1H3,(H,24,25)
InChIKeyFHEGJXSIAYGZHJ-UHFFFAOYSA-N
XLogP8.52
TPSA255.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.71
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

Abecarnil
CID 65914
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
6-Propoxy-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester
CID 131889
6-Methoxy-4-methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041788
6-Hydroxy-4-methoxymethyl-beta-carboline-3-carboxylic acid ethyl ester
CID 13392775
4-Ethyl-6-methoxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13141161
(2R,4R)-1-[(2R)-2-(2-azatricyclo[3.3.1.13,7]decan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-nitrophenoxy)pyrrolidine-2-carboxylic acid
CID 44351446
6-Benzyloxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 9997735
6-Benzyloxy-4-ethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13765249
4-Ethyl-6-(naphthalen-1-ylmethoxy)-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10320152
propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10546176
4-Methoxymethyl-6-(naphthalen-1-ylmethoxy)-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10646760

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 158031018) is 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3c12.COCc1c(C(=O)O)ncc2[nH]c3ccc(Oc4ccccc4[N+](=O)[O-])cc3c12.
What is the InChIKey of 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is FHEGJXSIAYGZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15N3O6/c1-28-10-15-18-14-8-13(29-12-4-2-11(3-5-12)23(26)27)6-7-16(14)22-17(18)9-21-19(15)20(24)25;1-28-10-13-18-12-8-11(29-17-5-3-2-4-16(17)23(26)27)6-7-14(12)22-15(18)9-21-19(13)20(24)25/h2*2-9,22H,10H2,1H3,(H,24,25).
What are the key properties of 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 786.71 g/mol, XLogP of 8.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 158031018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).