(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one

C14H17N3O4 — CID 7455459

IUPAC(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2[C@@]1(O)N1CCCCCC1
InChIInChI=1S/C14H17N3O4/c18-13-14(19,16-7-3-1-2-4-8-16)11-9-10(17(20)21)5-6-12(11)15-13/h5-6,9,19H,1-4,7-8H2,(H,15,18)/t14-/m0/s1
InChIKeyIJKZPJDBFDPZMA-AWEZNQCLSA-N
MW291.31 g/mol
LogP1.57
Rot. Bonds2

About (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one

(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one (PubChem CID 7455459) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
PubChem CID7455459
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2[C@@]1(O)N1CCCCCC1
InChIInChI=1S/C14H17N3O4/c18-13-14(19,16-7-3-1-2-4-8-16)11-9-10(17(20)21)5-6-12(11)15-13/h5-6,9,19H,1-4,7-8H2,(H,15,18)/t14-/m0/s1
InChIKeyIJKZPJDBFDPZMA-AWEZNQCLSA-N
XLogP1.57
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one 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

3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one
CID 51709278
methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
CID 4913121
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
CID 177464265
9-piperidin-1-yl-10H-acridin-9-ol
CID 154293497
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The IUPAC name of (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one (CID 7455459) is (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The canonical SMILES for (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]1(O)N1CCCCCC1.
What is the InChIKey of (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The InChIKey is IJKZPJDBFDPZMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13-14(19,16-7-3-1-2-4-8-16)11-9-10(17(20)21)5-6-12(11)15-13/h5-6,9,19H,1-4,7-8H2,(H,15,18)/t14-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one has a molecular weight of 291.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one is sourced from PubChem (CID 7455459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).