2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C23H23FN2O4 — CID 89147439

IUPAC2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2F)ccc2cc(C=O)n(C)c12
InChIInChI=1S/C23H23FN2O4/c1-14-21(8-5-15-10-16(12-27)26(2)22(14)15)25-23(28)19-7-6-17(11-20(19)24)30-13-18-4-3-9-29-18/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyBVUCMJUUQAICBR-SFHVURJKSA-N
MW410.45 g/mol
LogP4.25
Rot. Bonds6

About 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 89147439) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID89147439
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2F)ccc2cc(C=O)n(C)c12
InChIInChI=1S/C23H23FN2O4/c1-14-21(8-5-15-10-16(12-27)26(2)22(14)15)25-23(28)19-7-6-17(11-20(19)24)30-13-18-4-3-9-29-18/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyBVUCMJUUQAICBR-SFHVURJKSA-N
XLogP4.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2-(hydroxymethyl)-1,7-dimethylindol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70968034
2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967932
N-(5-fluoro-2-methylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4877901
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
1,6-dimethyl-N-[4-(oxan-2-ylmethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 131893315
3-fluoro-4-methyl-5-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 78881332
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
N-[3-(aminomethyl)-8-methylquinolin-7-yl]-4-(cyclopropylmethoxy)-2-fluorobenzamide
CID 58111704
N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
2,5-dimethyl-N-[4-(oxolan-2-ylmethoxy)phenyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 87020616

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 89147439) is 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2F)ccc2cc(C=O)n(C)c12.
What is the InChIKey of 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is BVUCMJUUQAICBR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-14-21(8-5-15-10-16(12-27)26(2)22(14)15)25-23(28)19-7-6-17(11-20(19)24)30-13-18-4-3-9-29-18/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 410.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 89147439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).