N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide

C20H25N3O4 — CID 99810410

IUPACN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)C12CCCC2
InChIInChI=1S/C20H25N3O4/c1-3-27-18-11-17(20(18)8-4-5-9-20)22(2)19(24)15-12-21-16-7-6-13(23(25)26)10-14(15)16/h6-7,10,12,17-18,21H,3-5,8-9,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyVRQJYVMPXSIUSI-ZWKOTPCHSA-N
MW371.44 g/mol
LogP3.89
Rot. Bonds5

About N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide

N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide (PubChem CID 99810410) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
PubChem CID99810410
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)C12CCCC2
InChIInChI=1S/C20H25N3O4/c1-3-27-18-11-17(20(18)8-4-5-9-20)22(2)19(24)15-12-21-16-7-6-13(23(25)26)10-14(15)16/h6-7,10,12,17-18,21H,3-5,8-9,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyVRQJYVMPXSIUSI-ZWKOTPCHSA-N
XLogP3.89
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.89
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 N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide 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

N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
CID 99810996
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
CID 99810315
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714449
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 99697666
4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
CID 99810417
6-(dimethylamino)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylpyridazine-3-carboxamide
CID 97317791
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120546097
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide?
The IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide (CID 99810410) is N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide is CCO[C@@H]1C[C@H](N(C)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)C12CCCC2.
What is the InChIKey of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide?
The InChIKey is VRQJYVMPXSIUSI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-27-18-11-17(20(18)8-4-5-9-20)22(2)19(24)15-12-21-16-7-6-13(23(25)26)10-14(15)16/h6-7,10,12,17-18,21H,3-5,8-9,11H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide?
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide is sourced from PubChem (CID 99810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).