(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide

C20H22N4O2 — CID 25253089

IUPAC(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide
SMILESCNc1cccc(N(CC(C)O)C(=O)/C=C/c2n[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N4O2/c1-14(25)13-24(16-7-5-6-15(12-16)21-2)20(26)11-10-19-17-8-3-4-9-18(17)22-23-19/h3-12,14,21,25H,13H2,1-2H3,(H,22,23)/b11-10+
InChIKeyKDLKDMVHTYKSMB-ZHACJKMWSA-N
MW350.42 g/mol
LogP3.03
Rot. Bonds6

About (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide

(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide (PubChem CID 25253089) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide
PubChem CID25253089
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide
SMILESCNc1cccc(N(CC(C)O)C(=O)/C=C/c2n[nH]c3ccccc23)c1
InChIInChI=1S/C20H22N4O2/c1-14(25)13-24(16-7-5-6-15(12-16)21-2)20(26)11-10-19-17-8-3-4-9-18(17)22-23-19/h3-12,14,21,25H,13H2,1-2H3,(H,22,23)/b11-10+
InChIKeyKDLKDMVHTYKSMB-ZHACJKMWSA-N
XLogP3.03
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide (CID 25253089) is (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide is CNc1cccc(N(CC(C)O)C(=O)/C=C/c2n[nH]c3ccccc23)c1.
What is the InChIKey of (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide?
The InChIKey is KDLKDMVHTYKSMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14(25)13-24(16-7-5-6-15(12-16)21-2)20(26)11-10-19-17-8-3-4-9-18(17)22-23-19/h3-12,14,21,25H,13H2,1-2H3,(H,22,23)/b11-10+.
What are the key properties of (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide?
(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 25253089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).