4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid

C19H21N3O3 — CID 122075877

IUPAC4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1N1CCc2ccccc21
InChIInChI=1S/C19H21N3O3/c23-18(24)10-5-12-20-19(25)21-15-7-2-4-9-17(15)22-13-11-14-6-1-3-8-16(14)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H2,20,21,25)
InChIKeyFTCOBDIYUIHNCQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.37
Rot. Bonds6

About 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid

4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122075877) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID122075877
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1N1CCc2ccccc21
InChIInChI=1S/C19H21N3O3/c23-18(24)10-5-12-20-19(25)21-15-7-2-4-9-17(15)22-13-11-14-6-1-3-8-16(14)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H2,20,21,25)
InChIKeyFTCOBDIYUIHNCQ-UHFFFAOYSA-N
XLogP3.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(3-hydroxypropyl)urea
CID 110891302
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
(2S)-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-ethoxypropanamide
CID 95667067
N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 52710884
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
4-[(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]butanoic acid
CID 61183225
4-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoylamino]butanoic acid
CID 122086913
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid (CID 122075877) is 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1N1CCc2ccccc21.
What is the InChIKey of 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is FTCOBDIYUIHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(24)10-5-12-20-19(25)21-15-7-2-4-9-17(15)22-13-11-14-6-1-3-8-16(14)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid?
4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).