3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

C21H21N3O4 — CID 69377019

IUPAC3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-15-10-16-14(11-22-18(16)23-12-15)9-17(19(25)26)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeySGQKHTOCVBBSLD-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.54
Rot. Bonds4

About 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (PubChem CID 69377019) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
PubChem CID69377019
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-15-10-16-14(11-22-18(16)23-12-15)9-17(19(25)26)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeySGQKHTOCVBBSLD-UHFFFAOYSA-N
XLogP4.54
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377179
(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69374843
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375210
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
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-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 71001378

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (CID 69377019) is 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is CC(C)(C)OC(=O)Nc1cnc2[nH]cc(C=C(C(=O)O)c3ccccc3)c2c1.
What is the InChIKey of 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The InChIKey is SGQKHTOCVBBSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)24-15-10-16-14(11-22-18(16)23-12-15)9-17(19(25)26)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid has a molecular weight of 379.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 69377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).