(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

C22H21ClN4O2 — CID 10070056

IUPAC(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCN(Cc1c(Cl)n(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C22H21ClN4O2/c1-26(13-17-16-5-3-4-6-18(16)27(2)21(17)23)20(29)10-7-14-11-15-8-9-19(28)25-22(15)24-12-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25,28)/b10-7+
InChIKeyCABCIUGBCHKIEE-JXMROGBWSA-N
MW408.89 g/mol
LogP3.78
Rot. Bonds4

About (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (PubChem CID 10070056) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
PubChem CID10070056
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCN(Cc1c(Cl)n(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C22H21ClN4O2/c1-26(13-17-16-5-3-4-6-18(16)27(2)21(17)23)20(29)10-7-14-11-15-8-9-19(28)25-22(15)24-12-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25,28)/b10-7+
InChIKeyCABCIUGBCHKIEE-JXMROGBWSA-N
XLogP3.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (CID 10070056) is (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is CN(Cc1c(Cl)n(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.
What is the InChIKey of (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The InChIKey is CABCIUGBCHKIEE-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-26(13-17-16-5-3-4-6-18(16)27(2)21(17)23)20(29)10-7-14-11-15-8-9-19(28)25-22(15)24-12-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25,28)/b10-7+.
What are the key properties of (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
(E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide has a molecular weight of 408.89 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 10070056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).