2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H19ClN4O — CID 166722533

IUPAC2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(C#N)c(Cl)nc2c1CCCC2Oc1ccc2n[nH]c(C3CC3)c2c1
InChIInChI=1S/C21H19ClN4O/c1-11-14-3-2-4-18(20(14)24-21(22)16(11)10-23)27-13-7-8-17-15(9-13)19(26-25-17)12-5-6-12/h7-9,12,18H,2-6H2,1H3,(H,25,26)
InChIKeyREHDEFGQWNHGKW-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.13
Rot. Bonds3

About 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 166722533) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID166722533
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(C#N)c(Cl)nc2c1CCCC2Oc1ccc2n[nH]c(C3CC3)c2c1
InChIInChI=1S/C21H19ClN4O/c1-11-14-3-2-4-18(20(14)24-21(22)16(11)10-23)27-13-7-8-17-15(9-13)19(26-25-17)12-5-6-12/h7-9,12,18H,2-6H2,1H3,(H,25,26)
InChIKeyREHDEFGQWNHGKW-UHFFFAOYSA-N
XLogP5.13
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile
CID 166727956
tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate
CID 166722581
2-chloro-4-[(3,5-dicyclopropyl-1H-pyrazol-4-yl)oxy]benzonitrile
CID 68914074
(8S)-2-methoxy-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727990
5-cyano-N-(3-cyclopropyl-2H-indazol-5-yl)-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
CID 155482385
5-bromo-3-cyclobutyl-2H-indazole
CID 66826429
7-methyl-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonitrile
CID 82450301
4-[(3-methyl-2H-indazol-5-yl)oxy]cyclohexan-1-amine
CID 18447246
3-cyclopentyl-2H-indazole-5-carboxylic acid
CID 105487831
6-chloro-2-cyclopropyl-4-methylpyridine-3-carbonitrile
CID 163870027
tert-butyl 2-(3-cyclopropyl-2H-indazol-5-yl)acetate
CID 170992050
4-[(5-cyclopropyl-1H-pyrazol-4-yl)oxy]-2-methylbenzonitrile
CID 69173093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 166722533) is 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1c(C#N)c(Cl)nc2c1CCCC2Oc1ccc2n[nH]c(C3CC3)c2c1.
What is the InChIKey of 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is REHDEFGQWNHGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-11-14-3-2-4-18(20(14)24-21(22)16(11)10-23)27-13-7-8-17-15(9-13)19(26-25-17)12-5-6-12/h7-9,12,18H,2-6H2,1H3,(H,25,26).
What are the key properties of 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 378.86 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[(3-cyclopropyl-2H-indazol-5-yl)oxy]-4-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 166722533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).