3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile

C39H23ClN6S — CID 123303499

IUPAC3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(-c3ccc4cc(Cc5cccc6c(-c7ccc8c(-c9cncs9)cccc8n7)c[nH]c56)cc(Cl)c4n3)c[nH]c12
InChIInChI=1S/C39H23ClN6S/c40-32-16-22(15-24-10-12-35(46-39(24)32)31-19-44-38-25(17-41)5-2-8-29(31)38)14-23-4-1-7-28-30(18-43-37(23)28)34-13-11-26-27(36-20-42-21-47-36)6-3-9-33(26)45-34/h1-13,15-16,18-21,43-44H,14H2
InChIKeySONIPAPGFATXOF-UHFFFAOYSA-N
MW643.18 g/mol
LogP10.32
Rot. Bonds5

About 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile

3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile (PubChem CID 123303499) has the molecular formula C39H23ClN6S and a molecular weight of 643.18 g/mol. Its IUPAC name is 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile
PubChem CID123303499
Molecular FormulaC39H23ClN6S
Molecular Weight643.18 g/mol
Exact Mass642.14
IUPAC Name3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(-c3ccc4cc(Cc5cccc6c(-c7ccc8c(-c9cncs9)cccc8n7)c[nH]c56)cc(Cl)c4n3)c[nH]c12
InChIInChI=1S/C39H23ClN6S/c40-32-16-22(15-24-10-12-35(46-39(24)32)31-19-44-38-25(17-41)5-2-8-29(31)38)14-23-4-1-7-28-30(18-43-37(23)28)34-13-11-26-27(36-20-42-21-47-36)6-3-9-33(26)45-34/h1-13,15-16,18-21,43-44H,14H2
InChIKeySONIPAPGFATXOF-UHFFFAOYSA-N
XLogP10.32
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[8-chloro-7-[[3-[5-[2-[2-(7-chloro-6-fluoro-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazol-5-yl]quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile
CID 123225154
2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
CID 126544158
4-[2-Chloro-6-methyl-4-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]anilino]-7-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinoline-3-carbonitrile
CID 68572636
3-(8-chloro-5,6-dihydroquinolin-2-yl)-1H-indole-7-carbonitrile;2-(7-chloro-6-fluoro-1H-indol-3-yl)quinoline;ethane;2-(7-fluoro-5-methyl-1H-indol-3-yl)quinoline;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
CID 144941216
8-bromo-2-(6-fluoro-7-methyl-1H-indol-3-yl)quinoline;3-(8-chloroquinolin-2-yl)-1H-indole-7-carbonitrile;3-(7-fluoroquinolin-2-yl)-1H-indole-7-carbonitrile;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
CID 144941245

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile?
The IUPAC name of 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile (CID 123303499) is 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile is N#Cc1cccc2c(-c3ccc4cc(Cc5cccc6c(-c7ccc8c(-c9cncs9)cccc8n7)c[nH]c56)cc(Cl)c4n3)c[nH]c12.
What is the InChIKey of 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile?
The InChIKey is SONIPAPGFATXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23ClN6S/c40-32-16-22(15-24-10-12-35(46-39(24)32)31-19-44-38-25(17-41)5-2-8-29(31)38)14-23-4-1-7-28-30(18-43-37(23)28)34-13-11-26-27(36-20-42-21-47-36)6-3-9-33(26)45-34/h1-13,15-16,18-21,43-44H,14H2.
What are the key properties of 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile?
3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile has a molecular weight of 643.18 g/mol, XLogP of 10.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-6-[[3-[5-(1,3-thiazol-5-yl)quinolin-2-yl]-1H-indol-7-yl]methyl]quinolin-2-yl]-1H-indole-7-carbonitrile is sourced from PubChem (CID 123303499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).