4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

C32H35FN4O4 — CID 155734786

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)NCC3(O)CCOC3)cc1)c(C(C)(C)COC)n2-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O4/c1-31(2,18-40-3)29-28(20-4-6-21(7-5-20)30(38)36-17-32(39)12-13-41-19-32)25-15-26(35)22(16-34)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,34,39H,12-13,17-19,35H2,1-3H3,(H,36,38)/b34-16+
InChIKeyWAVNGUPARBVPFP-AABVJFSESA-N
MW558.65 g/mol
LogP4.82
Rot. Bonds9

About 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (PubChem CID 155734786) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
PubChem CID155734786
Molecular FormulaC32H35FN4O4
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)NCC3(O)CCOC3)cc1)c(C(C)(C)COC)n2-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O4/c1-31(2,18-40-3)29-28(20-4-6-21(7-5-20)30(38)36-17-32(39)12-13-41-19-32)25-15-26(35)22(16-34)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,34,39H,12-13,17-19,35H2,1-3H3,(H,36,38)/b34-16+
InChIKeyWAVNGUPARBVPFP-AABVJFSESA-N
XLogP4.82
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099036
4-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methoxybenzamide
CID 106099007
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
3-fluoro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-4-methoxybenzamide
CID 129413929
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (CID 155734786) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)NCC3(O)CCOC3)cc1)c(C(C)(C)COC)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The InChIKey is WAVNGUPARBVPFP-AABVJFSESA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-31(2,18-40-3)29-28(20-4-6-21(7-5-20)30(38)36-17-32(39)12-13-41-19-32)25-15-26(35)22(16-34)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,34,39H,12-13,17-19,35H2,1-3H3,(H,36,38)/b34-16+.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide has a molecular weight of 558.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 155734786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).