[(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

C23H18N4O3 — CID 142969457

IUPAC[(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
SMILESC=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3NC[C@@]23c2ccccc21
InChIInChI=1S/C23H18N4O3/c1-13-8-21-23(17-5-3-2-4-16(13)17)12-24-20(23)11-26(21)22(28)19-9-14-6-7-15(27(29)30)10-18(14)25-19/h2-10,20,24-25H,1,11-12H2/t20-,23+/m1/s1
InChIKeyBPJRAPYTNUTMOP-OFNKIYASSA-N
MW398.42 g/mol
LogP3.35
Rot. Bonds2

About [(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

[(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 (PubChem CID 142969457) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142969457
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name[(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
SMILESC=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3NC[C@@]23c2ccccc21
InChIInChI=1S/C23H18N4O3/c1-13-8-21-23(17-5-3-2-4-16(13)17)12-24-20(23)11-26(21)22(28)19-9-14-6-7-15(27(29)30)10-18(14)25-19/h2-10,20,24-25H,1,11-12H2/t20-,23+/m1/s1
InChIKeyBPJRAPYTNUTMOP-OFNKIYASSA-N
XLogP3.35
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
CID 11373546
6-nitro-1H-indol-2-ol
CID 131587849
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
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
6-chloro-N-[1-(3-nitrophenyl)propyl]-1H-indole-2-carboxamide
CID 166373427
1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580667
3-(5-methoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
CID 59962437

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C=C2N(C(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)C[C@H]3NC[C@@]23c2ccccc21.
What is the InChIKey of [(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?
The InChIKey is BPJRAPYTNUTMOP-OFNKIYASSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-13-8-21-23(17-5-3-2-4-16(13)17)12-24-20(23)11-26(21)22(28)19-9-14-6-7-15(27(29)30)10-18(14)25-19/h2-10,20,24-25H,1,11-12H2/t20-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142969457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).