2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C26H32FN3O4 — CID 70967932

IUPAC2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCn1c(CNCC(C)(C)O)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3F)ccc21
InChIInChI=1S/C26H32FN3O4/c1-26(2,32)16-28-14-19-12-17-11-18(6-9-24(17)30(19)3)29-25(31)22-8-7-20(13-23(22)27)34-15-21-5-4-10-33-21/h6-9,11-13,21,28,32H,4-5,10,14-16H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyNISVTNCODGSDCX-NRFANRHFSA-N
MW469.56 g/mol
LogP3.99
Rot. Bonds9

About 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 70967932) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID70967932
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCn1c(CNCC(C)(C)O)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3F)ccc21
InChIInChI=1S/C26H32FN3O4/c1-26(2,32)16-28-14-19-12-17-11-18(6-9-24(17)30(19)3)29-25(31)22-8-7-20(13-23(22)27)34-15-21-5-4-10-33-21/h6-9,11-13,21,28,32H,4-5,10,14-16H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyNISVTNCODGSDCX-NRFANRHFSA-N
XLogP3.99
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967982
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967935
2-fluoro-N-[2-(hydroxymethyl)-1,7-dimethylindol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70968034
2-fluoro-N-(2-formyl-1,7-dimethylindol-6-yl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 89147439
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
1-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzimidazole-5-carboxamide
CID 131938687
3-fluoro-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 42427188
2-methyl-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 9295083
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 70967932) is 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cn1c(CNCC(C)(C)O)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3F)ccc21.
What is the InChIKey of 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is NISVTNCODGSDCX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-26(2,32)16-28-14-19-12-17-11-18(6-9-24(17)30(19)3)29-25(31)22-8-7-20(13-23(22)27)34-15-21-5-4-10-33-21/h6-9,11-13,21,28,32H,4-5,10,14-16H2,1-3H3,(H,29,31)/t21-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 469.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 70967932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).