6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile

C28H26N6O — CID 177179071

IUPAC6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(ccn4Cc4cccnc4)c3)c2cc1N
InChIInChI=1S/C28H26N6O/c1-3-24-22(15-29)28(21-13-23(30)27(35-4-2)14-25(21)33-24)32-20-7-8-26-19(12-20)9-11-34(26)17-18-6-5-10-31-16-18/h5-14,16H,3-4,17,30H2,1-2H3,(H,32,33)
InChIKeyCKNMIIWLFSKMAZ-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.79
Rot. Bonds7

About 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile

6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile (PubChem CID 177179071) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile
PubChem CID177179071
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(ccn4Cc4cccnc4)c3)c2cc1N
InChIInChI=1S/C28H26N6O/c1-3-24-22(15-29)28(21-13-23(30)27(35-4-2)14-25(21)33-24)32-20-7-8-26-19(12-20)9-11-34(26)17-18-6-5-10-31-16-18/h5-14,16H,3-4,17,30H2,1-2H3,(H,32,33)
InChIKeyCKNMIIWLFSKMAZ-UHFFFAOYSA-N
XLogP5.79
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
CID 177179652
6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile
CID 177179076
6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile
CID 123505937
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
CID 177179101
6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
CID 177179522
5-methyl-1-(pyridin-3-ylmethyl)indole
CID 116622934
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 177179110
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
CID 177179136
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179386

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile (CID 177179071) is 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(ccn4Cc4cccnc4)c3)c2cc1N.
What is the InChIKey of 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile?
The InChIKey is CKNMIIWLFSKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-3-24-22(15-29)28(21-13-23(30)27(35-4-2)14-25(21)33-24)32-20-7-8-26-19(12-20)9-11-34(26)17-18-6-5-10-31-16-18/h5-14,16H,3-4,17,30H2,1-2H3,(H,32,33).
What are the key properties of 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile?
6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 177179071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).