[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone

C21H22N4O3 — CID 67626637

IUPAC[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone
SMILESCCNC1Cc2c([nH]c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc23)C(N)C1
InChIInChI=1S/C21H22N4O3/c1-2-23-14-10-17-16-9-13(5-8-19(16)24-20(17)18(22)11-14)21(26)12-3-6-15(7-4-12)25(27)28/h3-9,14,18,23-24H,2,10-11,22H2,1H3
InChIKeyLBQBVBCNFMCXJK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.23
Rot. Bonds5

About [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone

[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone (PubChem CID 67626637) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone
PubChem CID67626637
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone
SMILESCCNC1Cc2c([nH]c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc23)C(N)C1
InChIInChI=1S/C21H22N4O3/c1-2-23-14-10-17-16-9-13(5-8-19(16)24-20(17)18(22)11-14)21(26)12-3-6-15(7-4-12)25(27)28/h3-9,14,18,23-24H,2,10-11,22H2,1H3
InChIKeyLBQBVBCNFMCXJK-UHFFFAOYSA-N
XLogP3.23
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
CID 11472096
ethyl 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 137374093
N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
CID 22611338
(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 50887965
1-[6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]propan-1-one
CID 18971903
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366
3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine
CID 67618667
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 86346010
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426

Frequently Asked Questions

What is the IUPAC name of [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone (CID 67626637) is [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone is CCNC1Cc2c([nH]c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc23)C(N)C1.
What is the InChIKey of [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is LBQBVBCNFMCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-23-14-10-17-16-9-13(5-8-19(16)24-20(17)18(22)11-14)21(26)12-3-6-15(7-4-12)25(27)28/h3-9,14,18,23-24H,2,10-11,22H2,1H3.
What are the key properties of [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone?
[8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 67626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).