1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone

C15H16N3O4- — CID 21141433

IUPAC1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESC=C1c2[nH]c3c(N([O-])O)c(OC)ccc3c2CCN1C(C)=O
InChIInChI=1S/C15H16N3O4/c1-8-13-11(6-7-17(8)9(2)19)10-4-5-12(22-3)15(18(20)21)14(10)16-13/h4-5,16,20H,1,6-7H2,2-3H3/q-1
InChIKeyDJJLHWLNXYBPKA-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.25
Rot. Bonds2

About 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone

1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 21141433) has the molecular formula C15H16N3O4- and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone
PubChem CID21141433
Molecular FormulaC15H16N3O4-
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone
SMILESC=C1c2[nH]c3c(N([O-])O)c(OC)ccc3c2CCN1C(C)=O
InChIInChI=1S/C15H16N3O4/c1-8-13-11(6-7-17(8)9(2)19)10-4-5-12(22-3)15(18(20)21)14(10)16-13/h4-5,16,20H,1,6-7H2,2-3H3/q-1
InChIKeyDJJLHWLNXYBPKA-UHFFFAOYSA-N
XLogP2.25
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-methylidene-N-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole-2-carboxamide
CID 18794229
1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)propan-1-one
CID 11197798
1-(5-bromo-4,6-dimethoxy-2,3-dihydroindol-1-yl)ethanone
CID 10614135
1-(2-acetyl-7-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)hexan-1-one
CID 11485082
1-(6-amino-5-methoxy-9-methyl-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)ethanone
CID 14468467
1-[6-methoxy-5-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 174605391
1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone
CID 22295870
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
7-acetyl-4-methoxy-1H-indole-2-carboxylic acid
CID 12908193

Frequently Asked Questions

What is the IUPAC name of 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone (CID 21141433) is 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone is C=C1c2[nH]c3c(N([O-])O)c(OC)ccc3c2CCN1C(C)=O.
What is the InChIKey of 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is DJJLHWLNXYBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3O4/c1-8-13-11(6-7-17(8)9(2)19)10-4-5-12(22-3)15(18(20)21)14(10)16-13/h4-5,16,20H,1,6-7H2,2-3H3/q-1.
What are the key properties of 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone?
1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 302.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[hydroxy(oxido)amino]-7-methoxy-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 21141433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).