[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone

C22H23N3O4 — CID 99792234

IUPAC[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H23N3O4/c1-29-17-9-6-15(7-10-17)21-5-3-2-4-12-24(21)22(26)19-14-23-20-11-8-16(25(27)28)13-18(19)20/h6-11,13-14,21,23H,2-5,12H2,1H3/t21-/m0/s1
InChIKeyBHKQGAZCPBLEKB-NRFANRHFSA-N
MW393.44 g/mol
LogP4.84
Rot. Bonds4

About [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone

[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone (PubChem CID 99792234) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone
PubChem CID99792234
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H23N3O4/c1-29-17-9-6-15(7-10-17)21-5-3-2-4-12-24(21)22(26)19-14-23-20-11-8-16(25(27)28)13-18(19)20/h6-11,13-14,21,23H,2-5,12H2,1H3/t21-/m0/s1
InChIKeyBHKQGAZCPBLEKB-NRFANRHFSA-N
XLogP4.84
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.84
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

5-[1-(5-methoxy-1H-indole-3-carbonyl)piperidin-2-yl]-2-methyl-1H-pyrazol-3-one
CID 155987116
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 45354604
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382
3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 51091748
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
3-[2-(4-methoxyphenyl)piperidine-1-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 155372601
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92626259
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone?
The IUPAC name of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone (CID 99792234) is [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone is COc1ccc([C@@H]2CCCCCN2C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone?
The InChIKey is BHKQGAZCPBLEKB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-17-9-6-15(7-10-17)21-5-3-2-4-12-24(21)22(26)19-14-23-20-11-8-16(25(27)28)13-18(19)20/h6-11,13-14,21,23H,2-5,12H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone?
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone has a molecular weight of 393.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(5-nitro-1H-indol-3-yl)methanone is sourced from PubChem (CID 99792234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).