4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid

C24H23N5O3 — CID 129225198

IUPAC4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid
SMILESNC(N)(N)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccc(-c4ccccn4)cc23)cc1
InChIInChI=1S/C24H23N5O3/c25-24(26,27)16-7-4-14(5-8-16)22(30)12-18(23(31)32)19-13-29-21-9-6-15(11-17(19)21)20-3-1-2-10-28-20/h1-11,13,18,29H,12,25-27H2,(H,31,32)
InChIKeyVYWTWAGIERTLHK-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.66
Rot. Bonds7

About 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid

4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid (PubChem CID 129225198) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid
PubChem CID129225198
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid
SMILESNC(N)(N)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccc(-c4ccccn4)cc23)cc1
InChIInChI=1S/C24H23N5O3/c25-24(26,27)16-7-4-14(5-8-16)22(30)12-18(23(31)32)19-13-29-21-9-6-15(11-17(19)21)20-3-1-2-10-28-20/h1-11,13,18,29H,12,25-27H2,(H,31,32)
InChIKeyVYWTWAGIERTLHK-UHFFFAOYSA-N
XLogP2.66
TPSA161.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
2-(1H-indol-3-yl)butanedioic acid
CID 588708
4-(4-tert-butylphenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 5095148
(3R)-3-(5-bromo-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 50901334
(3R)-1,3-diphenyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 50901902
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
2-(5-amino-1H-indol-3-yl)butanoic acid
CID 57352783
(3R)-3-(1H-indol-3-yl)-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 139224809
(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 129441168
4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one
CID 132578946
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid?
The IUPAC name of 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid (CID 129225198) is 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid?
The canonical SMILES for 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid is NC(N)(N)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccc(-c4ccccn4)cc23)cc1.
What is the InChIKey of 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid?
The InChIKey is VYWTWAGIERTLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c25-24(26,27)16-7-4-14(5-8-16)22(30)12-18(23(31)32)19-13-29-21-9-6-15(11-17(19)21)20-3-1-2-10-28-20/h1-11,13,18,29H,12,25-27H2,(H,31,32).
What are the key properties of 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid?
4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid has a molecular weight of 429.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid is sourced from PubChem (CID 129225198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).