(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one

C22H15N3O4 — CID 11211318

IUPAC(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
SMILESO=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3CC23c2ccccc21
InChIInChI=1S/C22H15N3O4/c26-19-9-20-22(16-4-2-1-3-15(16)19)10-13(22)11-24(20)21(27)18-7-12-5-6-14(25(28)29)8-17(12)23-18/h1-9,13,23H,10-11H2/t13-,22?/m1/s1
InChIKeyKWZXDTBUUKJLJL-BXWDTWGJSA-N
MW385.38 g/mol
LogP3.57
Rot. Bonds2

About (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one

(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one (PubChem CID 11211318) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one.

Molecular Properties

Compound Name(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
PubChem CID11211318
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
SMILESO=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3CC23c2ccccc21
InChIInChI=1S/C22H15N3O4/c26-19-9-20-22(16-4-2-1-3-15(16)19)10-13(22)11-24(20)21(27)18-7-12-5-6-14(25(28)29)8-17(12)23-18/h1-9,13,23H,10-11H2/t13-,22?/m1/s1
InChIKeyKWZXDTBUUKJLJL-BXWDTWGJSA-N
XLogP3.57
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(1S,13R)-11-(1H-benzo[f]indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 101120750
[(1R,13S)-8-methylidene-11,14-diazatetracyclo[8.5.0.01,13.02,7]pentadeca-2,4,6,9-tetraen-11-yl]-(6-nitro-1H-indol-2-yl)methanone
CID 142969457
(13S)-8-oxo-11-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2(7),3,5,9-tetraene-4-carbonitrile
CID 10389289
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 14958892
methyl (1S,12R)-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 23628877
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
CID 11373546
tert-butyl N-[1-methyl-5-[2-(8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]pyrrol-3-yl]carbamate
CID 10304231
(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 177228731
3-(5-methoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
CID 59962437
6-nitro-1H-indol-2-ol
CID 131587849
tert-butyl (1R,15S)-8-oxo-11-azatetracyclo[8.6.0.01,15.02,7]hexadeca-2,4,6,9-tetraene-11-carboxylate
CID 10711177
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608

Frequently Asked Questions

What is the IUPAC name of (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The IUPAC name of (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one (CID 11211318) is (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one.
What is the SMILES notation for (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The canonical SMILES for (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one is O=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3CC23c2ccccc21.
What is the InChIKey of (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The InChIKey is KWZXDTBUUKJLJL-BXWDTWGJSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-19-9-20-22(16-4-2-1-3-15(16)19)10-13(22)11-24(20)21(27)18-7-12-5-6-14(25(28)29)8-17(12)23-18/h1-9,13,23H,10-11H2/t13-,22?/m1/s1.
What are the key properties of (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
(13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one has a molecular weight of 385.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-11-(6-nitro-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one is sourced from PubChem (CID 11211318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).