5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole

C19H17FN2O3 — CID 132915606

IUPAC5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole
SMILESC[C@]1(c2c[nH]c3ccc(F)cc23)C[C@H](C[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C19H17FN2O3/c1-19(16-10-21-17-7-6-13(20)8-15(16)17)9-12(11-22(23)24)14-4-2-3-5-18(14)25-19/h2-8,10,12,21H,9,11H2,1H3/t12-,19-/m1/s1
InChIKeyXLKDTLDOQWTSHQ-CWTRNNRKSA-N
MW340.35 g/mol
LogP4.37
Rot. Bonds3

About 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole

5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole (PubChem CID 132915606) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole
PubChem CID132915606
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole
SMILESC[C@]1(c2c[nH]c3ccc(F)cc23)C[C@H](C[N+](=O)[O-])c2ccccc2O1
InChIInChI=1S/C19H17FN2O3/c1-19(16-10-21-17-7-6-13(20)8-15(16)17)9-12(11-22(23)24)14-4-2-3-5-18(14)25-19/h2-8,10,12,21H,9,11H2,1H3/t12-,19-/m1/s1
InChIKeyXLKDTLDOQWTSHQ-CWTRNNRKSA-N
XLogP4.37
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole?
The IUPAC name of 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole (CID 132915606) is 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole.
What is the SMILES notation for 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole?
The canonical SMILES for 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole is C[C@]1(c2c[nH]c3ccc(F)cc23)C[C@H](C[N+](=O)[O-])c2ccccc2O1.
What is the InChIKey of 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole?
The InChIKey is XLKDTLDOQWTSHQ-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-19(16-10-21-17-7-6-13(20)8-15(16)17)9-12(11-22(23)24)14-4-2-3-5-18(14)25-19/h2-8,10,12,21H,9,11H2,1H3/t12-,19-/m1/s1.
What are the key properties of 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole?
5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole has a molecular weight of 340.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole is sourced from PubChem (CID 132915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).