(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C21H20N4O3 — CID 69377179

IUPAC(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2ncc(NC(=O)N3CCCC3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O3/c26-20(27)18(14-6-2-1-3-7-14)10-15-12-22-19-17(15)11-16(13-23-19)24-21(28)25-8-4-5-9-25/h1-3,6-7,10-13H,4-5,8-9H2,(H,22,23)(H,24,28)(H,26,27)/b18-10-
InChIKeyWGNFHKBAGHOQPV-ZDLGFXPLSA-N
MW376.42 g/mol
LogP3.82
Rot. Bonds4

About (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69377179) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69377179
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2ncc(NC(=O)N3CCCC3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O3/c26-20(27)18(14-6-2-1-3-7-14)10-15-12-22-19-17(15)11-16(13-23-19)24-21(28)25-8-4-5-9-25/h1-3,6-7,10-13H,4-5,8-9H2,(H,22,23)(H,24,28)(H,26,27)/b18-10-
InChIKeyWGNFHKBAGHOQPV-ZDLGFXPLSA-N
XLogP3.82
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69374843
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115
(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376620
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566
3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374513
(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87801803
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375742
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 69375076

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69377179) is (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)/C(=C\c1c[nH]c2ncc(NC(=O)N3CCCC3)cc12)c1ccccc1.
What is the InChIKey of (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is WGNFHKBAGHOQPV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20(27)18(14-6-2-1-3-7-14)10-15-12-22-19-17(15)11-16(13-23-19)24-21(28)25-8-4-5-9-25/h1-3,6-7,10-13H,4-5,8-9H2,(H,22,23)(H,24,28)(H,26,27)/b18-10-.
What are the key properties of (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69377179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).