(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide

C20H19N3O2 — CID 170250374

IUPAC(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
SMILESC[C@H]1COc2ccccc2[C@H]1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H19N3O2/c1-13-12-25-18-5-3-2-4-16(18)20(13)22-19(24)9-7-14-6-8-15-11-21-23-17(15)10-14/h2-11,13,20H,12H2,1H3,(H,21,23)(H,22,24)/b9-7+/t13-,20-/m0/s1
InChIKeyQAMGUWAZYIAMJV-JKWNYSNPSA-N
MW333.39 g/mol
LogP3.46
Rot. Bonds3

About (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide

(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide (PubChem CID 170250374) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
PubChem CID170250374
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
SMILESC[C@H]1COc2ccccc2[C@H]1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H19N3O2/c1-13-12-25-18-5-3-2-4-16(18)20(13)22-19(24)9-7-14-6-8-15-11-21-23-17(15)10-14/h2-11,13,20H,12H2,1H3,(H,21,23)(H,22,24)/b9-7+/t13-,20-/m0/s1
InChIKeyQAMGUWAZYIAMJV-JKWNYSNPSA-N
XLogP3.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.46
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

(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
CID 162746986
(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide
CID 168865120
N-(3-chlorophenyl)-3-(1H-indazol-6-yl)prop-2-enamide
CID 174050809
(E)-3-(5-chloro-1H-indazol-6-yl)-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 168865094
6-N-(2,3-dihydro-1-benzofuran-3-yl)-1H-indazole-5,6-diamine
CID 107490352
N-methyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanamide
CID 104524073
methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978
(E)-3-(3-aminophenyl)-N-(1H-indazol-6-yl)prop-2-enamide
CID 115343106
N-cyclopropyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetamide
CID 104523927
3-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104523755
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide (CID 170250374) is (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide is C[C@H]1COc2ccccc2[C@H]1NC(=O)/C=C/c1ccc2cn[nH]c2c1.
What is the InChIKey of (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The InChIKey is QAMGUWAZYIAMJV-JKWNYSNPSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-12-25-18-5-3-2-4-16(18)20(13)22-19(24)9-7-14-6-8-15-11-21-23-17(15)10-14/h2-11,13,20H,12H2,1H3,(H,21,23)(H,22,24)/b9-7+/t13-,20-/m0/s1.
What are the key properties of (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide has a molecular weight of 333.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide is sourced from PubChem (CID 170250374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).