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

C21H21N3O2 — CID 162746986

IUPAC(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
SMILESCc1[nH]nc2cc(/C=C/C(=O)N[C@H]3c4ccccc4OC[C@@H]3C)ccc12
InChIInChI=1S/C21H21N3O2/c1-13-12-26-19-6-4-3-5-17(19)21(13)22-20(25)10-8-15-7-9-16-14(2)23-24-18(16)11-15/h3-11,13,21H,12H2,1-2H3,(H,22,25)(H,23,24)/b10-8+/t13-,21+/m0/s1
InChIKeyBEDSKROVRVMVLW-SIAPCFSISA-N
MW347.42 g/mol
LogP3.77
Rot. Bonds3

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

(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide (PubChem CID 162746986) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
PubChem CID162746986
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide
SMILESCc1[nH]nc2cc(/C=C/C(=O)N[C@H]3c4ccccc4OC[C@@H]3C)ccc12
InChIInChI=1S/C21H21N3O2/c1-13-12-26-19-6-4-3-5-17(19)21(13)22-20(25)10-8-15-7-9-16-14(2)23-24-18(16)11-15/h3-11,13,21H,12H2,1-2H3,(H,22,25)(H,23,24)/b10-8+/t13-,21+/m0/s1
InChIKeyBEDSKROVRVMVLW-SIAPCFSISA-N
XLogP3.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide is Cc1[nH]nc2cc(/C=C/C(=O)N[C@H]3c4ccccc4OC[C@@H]3C)ccc12.
What is the InChIKey of (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide?
The InChIKey is BEDSKROVRVMVLW-SIAPCFSISA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-12-26-19-6-4-3-5-17(19)21(13)22-20(25)10-8-15-7-9-16-14(2)23-24-18(16)11-15/h3-11,13,21H,12H2,1-2H3,(H,22,25)(H,23,24)/b10-8+/t13-,21+/m0/s1.
What are the key properties of (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide?
(E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R,4R)-3-methyl-3,4-dihydro-2H-chromen-4-yl]-3-(3-methyl-2H-indazol-6-yl)prop-2-enamide is sourced from PubChem (CID 162746986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).