(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid

C17H17N3O2 — CID 172609497

IUPAC(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid
SMILESCC(C)n1nccc1-c1cc2cc(/C=C/C(=O)O)ccc2[nH]1
InChIInChI=1S/C17H17N3O2/c1-11(2)20-16(7-8-18-20)15-10-13-9-12(4-6-17(21)22)3-5-14(13)19-15/h3-11,19H,1-2H3,(H,21,22)/b6-4+
InChIKeyJYYDPPBDBUHXQL-GQCTYLIASA-N
MW295.34 g/mol
LogP3.71
Rot. Bonds4

About (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid

(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid (PubChem CID 172609497) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid
PubChem CID172609497
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid
SMILESCC(C)n1nccc1-c1cc2cc(/C=C/C(=O)O)ccc2[nH]1
InChIInChI=1S/C17H17N3O2/c1-11(2)20-16(7-8-18-20)15-10-13-9-12(4-6-17(21)22)3-5-14(13)19-15/h3-11,19H,1-2H3,(H,21,22)/b6-4+
InChIKeyJYYDPPBDBUHXQL-GQCTYLIASA-N
XLogP3.71
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid
CID 172609517
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772179
(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 58745664
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid
CID 45352874
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802460

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid (CID 172609497) is (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid is CC(C)n1nccc1-c1cc2cc(/C=C/C(=O)O)ccc2[nH]1.
What is the InChIKey of (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid?
The InChIKey is JYYDPPBDBUHXQL-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11(2)20-16(7-8-18-20)15-10-13-9-12(4-6-17(21)22)3-5-14(13)19-15/h3-11,19H,1-2H3,(H,21,22)/b6-4+.
What are the key properties of (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid?
(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 172609497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).