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

C27H27N3O4 — CID 22994248

IUPAC3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)N3CCc4ccccc43)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-18(16-26(32)33)20-8-12-22(13-9-20)28-25(31)17-19-6-10-23(11-7-19)29-27(34)30-15-14-21-4-2-3-5-24(21)30/h2-13,18H,14-17H2,1H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyYXFWJALKESSLQH-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.04
Rot. Bonds7

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

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 22994248) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID22994248
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)N3CCc4ccccc43)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-18(16-26(32)33)20-8-12-22(13-9-20)28-25(31)17-19-6-10-23(11-7-19)29-27(34)30-15-14-21-4-2-3-5-24(21)30/h2-13,18H,14-17H2,1H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyYXFWJALKESSLQH-UHFFFAOYSA-N
XLogP5.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
CID 22994231
tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
CID 22994266
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
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
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-(4-butan-2-ylphenyl)-2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78899808
N-(4-aminophenyl)-2,3-dihydroindole-1-carboxamide
CID 43469027
CID 144672697
CID 144672697
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-3-(2-methylpropyl)urea
CID 60613753
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943959
3-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)butan-1-one
CID 104502030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid (CID 22994248) is 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)N3CCc4ccccc43)cc2)cc1.
What is the InChIKey of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is YXFWJALKESSLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(16-26(32)33)20-8-12-22(13-9-20)28-25(31)17-19-6-10-23(11-7-19)29-27(34)30-15-14-21-4-2-3-5-24(21)30/h2-13,18H,14-17H2,1H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid?
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 22994248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).