1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone

C20H18N2O4 — CID 132599379

IUPAC1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4/c1-26-14-7-5-12(6-8-14)19(23)10-16-15-3-2-4-17-20(15)13(11-21-17)9-18(16)22(24)25/h2-8,11,16,18,21H,9-10H2,1H3/t16-,18-/m1/s1
InChIKeyBMDDAMTYKFQCRJ-SJLPKXTDSA-N
MW350.37 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone

1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone (PubChem CID 132599379) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone
PubChem CID132599379
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4/c1-26-14-7-5-12(6-8-14)19(23)10-16-15-3-2-4-17-20(15)13(11-21-17)9-18(16)22(24)25/h2-8,11,16,18,21H,9-10H2,1H3/t16-,18-/m1/s1
InChIKeyBMDDAMTYKFQCRJ-SJLPKXTDSA-N
XLogP3.73
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.73
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'}

Analyze 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone 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

methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
CID 102440764
methyl 7-methoxy-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13044889
(6aR)-9-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54341112
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
CID 11044791
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016251
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate
CID 10715651
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone (CID 132599379) is 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone is COc1ccc(C(=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone?
The InChIKey is BMDDAMTYKFQCRJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-14-7-5-12(6-8-14)19(23)10-16-15-3-2-4-17-20(15)13(11-21-17)9-18(16)22(24)25/h2-8,11,16,18,21H,9-10H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone?
1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone has a molecular weight of 350.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(4R,5R)-4-nitro-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]ethanone is sourced from PubChem (CID 132599379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).