2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline

C29H24N4O2S — CID 173280812

IUPAC2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline
SMILESO=S(=O)(c1ccccc1)n1ccc2cc(-c3ncc4cc(C#CCN5CCCC5)ccc4n3)ccc21
InChIInChI=1S/C29H24N4O2S/c34-36(35,26-8-2-1-3-9-26)33-18-14-23-20-24(11-13-28(23)33)29-30-21-25-19-22(10-12-27(25)31-29)7-6-17-32-15-4-5-16-32/h1-3,8-14,18-21H,4-5,15-17H2
InChIKeyHAFBZJKUNAYXTH-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.94
Rot. Bonds4

About 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline

2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline (PubChem CID 173280812) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline
PubChem CID173280812
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline
SMILESO=S(=O)(c1ccccc1)n1ccc2cc(-c3ncc4cc(C#CCN5CCCC5)ccc4n3)ccc21
InChIInChI=1S/C29H24N4O2S/c34-36(35,26-8-2-1-3-9-26)33-18-14-23-20-24(11-13-28(23)33)29-30-21-25-19-22(10-12-27(25)31-29)7-6-17-32-15-4-5-16-32/h1-3,8-14,18-21H,4-5,15-17H2
InChIKeyHAFBZJKUNAYXTH-UHFFFAOYSA-N
XLogP4.94
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline (CID 173280812) is 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline is O=S(=O)(c1ccccc1)n1ccc2cc(-c3ncc4cc(C#CCN5CCCC5)ccc4n3)ccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline?
The InChIKey is HAFBZJKUNAYXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c34-36(35,26-8-2-1-3-9-26)33-18-14-23-20-24(11-13-28(23)33)29-30-21-25-19-22(10-12-27(25)31-29)7-6-17-32-15-4-5-16-32/h1-3,8-14,18-21H,4-5,15-17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline?
2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline has a molecular weight of 492.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-5-yl]-6-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline is sourced from PubChem (CID 173280812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).