7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine

C31H32ClN5S — CID 68861164

IUPAC7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine
SMILESCN1CC(CCNc2nc(-c3ccc(-c4ccc5[nH]ccc5c4)s3)nc3cc(Cl)ccc23)C2CCCCC21
InChIInChI=1S/C31H32ClN5S/c1-37-18-21(23-4-2-3-5-27(23)37)13-15-34-30-24-8-7-22(32)17-26(24)35-31(36-30)29-11-10-28(38-29)20-6-9-25-19(16-20)12-14-33-25/h6-12,14,16-17,21,23,27,33H,2-5,13,15,18H2,1H3,(H,34,35,36)
InChIKeyPDSDPYFWEBSHMZ-UHFFFAOYSA-N
MW542.15 g/mol
LogP8.08
Rot. Bonds6

About 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine

7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine (PubChem CID 68861164) has the molecular formula C31H32ClN5S and a molecular weight of 542.15 g/mol. Its IUPAC name is 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine
PubChem CID68861164
Molecular FormulaC31H32ClN5S
Molecular Weight542.15 g/mol
Exact Mass541.21
IUPAC Name7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine
SMILESCN1CC(CCNc2nc(-c3ccc(-c4ccc5[nH]ccc5c4)s3)nc3cc(Cl)ccc23)C2CCCCC21
InChIInChI=1S/C31H32ClN5S/c1-37-18-21(23-4-2-3-5-27(23)37)13-15-34-30-24-8-7-22(32)17-26(24)35-31(36-30)29-11-10-28(38-29)20-6-9-25-19(16-20)12-14-33-25/h6-12,14,16-17,21,23,27,33H,2-5,13,15,18H2,1H3,(H,34,35,36)
InChIKeyPDSDPYFWEBSHMZ-UHFFFAOYSA-N
XLogP8.08
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.15
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine (CID 68861164) is 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine is CN1CC(CCNc2nc(-c3ccc(-c4ccc5[nH]ccc5c4)s3)nc3cc(Cl)ccc23)C2CCCCC21.
What is the InChIKey of 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine?
The InChIKey is PDSDPYFWEBSHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5S/c1-37-18-21(23-4-2-3-5-27(23)37)13-15-34-30-24-8-7-22(32)17-26(24)35-31(36-30)29-11-10-28(38-29)20-6-9-25-19(16-20)12-14-33-25/h6-12,14,16-17,21,23,27,33H,2-5,13,15,18H2,1H3,(H,34,35,36).
What are the key properties of 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine?
7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine has a molecular weight of 542.15 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[5-(1H-indol-5-yl)thiophen-2-yl]-N-[2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 68861164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).