4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile

C23H21ClN4O — CID 91953496

IUPAC4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(NCCc3c(C)[nH]c4c(C)ccc(Cl)c34)c2c1
InChIInChI=1S/C23H21ClN4O/c1-13-4-6-19(24)21-17(14(2)28-22(13)21)8-9-26-23-15(11-25)12-27-20-7-5-16(29-3)10-18(20)23/h4-7,10,12,28H,8-9H2,1-3H3,(H,26,27)
InChIKeyCEBBTJSJEXOWRO-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.52
Rot. Bonds5

About 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile

4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 91953496) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile
PubChem CID91953496
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(NCCc3c(C)[nH]c4c(C)ccc(Cl)c34)c2c1
InChIInChI=1S/C23H21ClN4O/c1-13-4-6-19(24)21-17(14(2)28-22(13)21)8-9-26-23-15(11-25)12-27-20-7-5-16(29-3)10-18(20)23/h4-7,10,12,28H,8-9H2,1-3H3,(H,26,27)
InChIKeyCEBBTJSJEXOWRO-UHFFFAOYSA-N
XLogP5.52
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile with MolForge

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Related Compounds

6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
6-methoxy-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768369
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile
CID 91953518
4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 166329872
6-chloro-4-[2-[4-(hydroxymethyl)phenyl]ethylamino]quinoline-3-carbonitrile
CID 133434869
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile (CID 91953496) is 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(NCCc3c(C)[nH]c4c(C)ccc(Cl)c34)c2c1.
What is the InChIKey of 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is CEBBTJSJEXOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-13-4-6-19(24)21-17(14(2)28-22(13)21)8-9-26-23-15(11-25)12-27-20-7-5-16(29-3)10-18(20)23/h4-7,10,12,28H,8-9H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile?
4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 404.90 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2,7-dimethyl-1H-indol-3-yl)ethylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 91953496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).