2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide

C22H23ClN6 — CID 143235813

IUPAC2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide
SMILESC=C(NC1Cc2ccccc2N(C/C(N)=N/C)C1=C)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN6/c1-13(17-9-16-10-21(23)26-11-19(16)28-17)27-18-8-15-6-4-5-7-20(15)29(14(18)2)12-22(24)25-3/h4-7,9-11,18,27-28H,1-2,8,12H2,3H3,(H2,24,25)
InChIKeyGHXVJHDRQLYDQD-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.71
Rot. Bonds5

About 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide

2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide (PubChem CID 143235813) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide.

Molecular Properties

Compound Name2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide
PubChem CID143235813
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide
SMILESC=C(NC1Cc2ccccc2N(C/C(N)=N/C)C1=C)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN6/c1-13(17-9-16-10-21(23)26-11-19(16)28-17)27-18-8-15-6-4-5-7-20(15)29(14(18)2)12-22(24)25-3/h4-7,9-11,18,27-28H,1-2,8,12H2,3H3,(H2,24,25)
InChIKeyGHXVJHDRQLYDQD-UHFFFAOYSA-N
XLogP3.71
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72994312
methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 57431481
5-chloro-N-[2-oxo-1-[2-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-3,4-dihydroquinolin-3-yl]-1H-indole-2-carboxamide
CID 10289029
5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl 4-phenylbutanoate
CID 142971269
2-chloro-N-[1-(2-hydrazinyl-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58721826
5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753679
2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid
CID 163794777
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11404727
5-chloro-N-[3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,4-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
CID 58788453
5-chloro-N-(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)-1H-indole-2-carboxamide
CID 10089456
N-[1-(2-hydroxybutyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-methyl-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 142801763
5-chloro-N-[2-hydroxy-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 143235816

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide?
The IUPAC name of 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide (CID 143235813) is 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide.
What is the SMILES notation for 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide?
The canonical SMILES for 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide is C=C(NC1Cc2ccccc2N(C/C(N)=N/C)C1=C)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide?
The InChIKey is GHXVJHDRQLYDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c1-13(17-9-16-10-21(23)26-11-19(16)28-17)27-18-8-15-6-4-5-7-20(15)29(14(18)2)12-22(24)25-3/h4-7,9-11,18,27-28H,1-2,8,12H2,3H3,(H2,24,25).
What are the key properties of 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide?
2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide has a molecular weight of 406.92 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide is sourced from PubChem (CID 143235813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).