3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid

C31H35N3O5 — CID 22994231

IUPAC3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)CC(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H35N3O5/c1-20(2)16-24(19-30(36)37)22-9-11-25(12-10-22)32-29(35)18-21-8-13-26(28(17-21)39-3)33-31(38)34-15-14-23-6-4-5-7-27(23)34/h4-13,17,20,24H,14-16,18-19H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyUJFSJUCYDQKXHS-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.08
Rot. Bonds10

About 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid (PubChem CID 22994231) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
PubChem CID22994231
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)CC(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C31H35N3O5/c1-20(2)16-24(19-30(36)37)22-9-11-25(12-10-22)32-29(35)18-21-8-13-26(28(17-21)39-3)33-31(38)34-15-14-23-6-4-5-7-27(23)34/h4-13,17,20,24H,14-16,18-19H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyUJFSJUCYDQKXHS-UHFFFAOYSA-N
XLogP6.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid with MolForge

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Related Compounds

tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
CID 22994266
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994248
1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551091
3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
CID 22994312
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 53125923
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 95091970
3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994297
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
2-(3,4-dimethoxyphenyl)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498752
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid?
The IUPAC name of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid (CID 22994231) is 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)CC(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21.
What is the InChIKey of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid?
The InChIKey is UJFSJUCYDQKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-20(2)16-24(19-30(36)37)22-9-11-25(12-10-22)32-29(35)18-21-8-13-26(28(17-21)39-3)33-31(38)34-15-14-23-6-4-5-7-27(23)34/h4-13,17,20,24H,14-16,18-19H2,1-3H3,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid?
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid has a molecular weight of 529.64 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid is sourced from PubChem (CID 22994231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).