3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid

C26H25N5O5 — CID 11762667

IUPAC3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3)cc21)c1cccnc1
InChIInChI=1S/C26H25N5O5/c32-23(30-21(14-25(34)35)18-5-4-11-27-16-18)15-24(33)31-12-10-17-8-9-20(13-22(17)31)29-26(36)28-19-6-2-1-3-7-19/h1-9,11,13,16,21H,10,12,14-15H2,(H,30,32)(H,34,35)(H2,28,29,36)
InChIKeyAMFSTMCMFNTVIF-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.34
Rot. Bonds8

About 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 11762667) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID11762667
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3)cc21)c1cccnc1
InChIInChI=1S/C26H25N5O5/c32-23(30-21(14-25(34)35)18-5-4-11-27-16-18)15-24(33)31-12-10-17-8-9-20(13-22(17)31)29-26(36)28-19-6-2-1-3-7-19/h1-9,11,13,16,21H,10,12,14-15H2,(H,30,32)(H,34,35)(H2,28,29,36)
InChIKeyAMFSTMCMFNTVIF-UHFFFAOYSA-N
XLogP3.34
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 10927381
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-phenylurea
CID 46384404
1-butan-2-yl-3-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]urea
CID 110623609
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate
CID 92882087
2-amino-N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]acetamide
CID 22689805
(E)-2-methyl-3-phenyl-N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]prop-2-enamide
CID 110303995
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-pyridin-3-ylurea
CID 18101699
N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]pyridine-4-carboxamide
CID 112506253
3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20616319
1-(2-methoxyethyl)-3-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]urea
CID 110303998
ethyl 2-oxo-2-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]amino]acetate
CID 112506255

Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 11762667) is 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)CC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3)cc21)c1cccnc1.
What is the InChIKey of 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is AMFSTMCMFNTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c32-23(30-21(14-25(34)35)18-5-4-11-27-16-18)15-24(33)31-12-10-17-8-9-20(13-22(17)31)29-26(36)28-19-6-2-1-3-7-19/h1-9,11,13,16,21H,10,12,14-15H2,(H,30,32)(H,34,35)(H2,28,29,36).
What are the key properties of 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 487.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 11762667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).