6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one

C27H17N3OS — CID 122187442

IUPAC6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one
SMILESO=c1c2ccccc2[nH]c2c(-c3c(-c4cccs4)[nH]c4ccccc34)c3ccccc3n12
InChIInChI=1S/C27H17N3OS/c31-27-17-9-2-5-12-20(17)29-26-24(18-10-3-6-13-21(18)30(26)27)23-16-8-1-4-11-19(16)28-25(23)22-14-7-15-32-22/h1-15,28-29H
InChIKeyPWYDTQJPYDLTRY-UHFFFAOYSA-N
MW431.52 g/mol
LogP6.81
Rot. Bonds2

About 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one

6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one (PubChem CID 122187442) has the molecular formula C27H17N3OS and a molecular weight of 431.52 g/mol. Its IUPAC name is 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one
PubChem CID122187442
Molecular FormulaC27H17N3OS
Molecular Weight431.52 g/mol
Exact Mass431.11
IUPAC Name6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one
SMILESO=c1c2ccccc2[nH]c2c(-c3c(-c4cccs4)[nH]c4ccccc34)c3ccccc3n12
InChIInChI=1S/C27H17N3OS/c31-27-17-9-2-5-12-20(17)29-26-24(18-10-3-6-13-21(18)30(26)27)23-16-8-1-4-11-19(16)28-25(23)22-14-7-15-32-22/h1-15,28-29H
InChIKeyPWYDTQJPYDLTRY-UHFFFAOYSA-N
XLogP6.81
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one?
The IUPAC name of 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one (CID 122187442) is 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one is O=c1c2ccccc2[nH]c2c(-c3c(-c4cccs4)[nH]c4ccccc34)c3ccccc3n12.
What is the InChIKey of 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one?
The InChIKey is PWYDTQJPYDLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3OS/c31-27-17-9-2-5-12-20(17)29-26-24(18-10-3-6-13-21(18)30(26)27)23-16-8-1-4-11-19(16)28-25(23)22-14-7-15-32-22/h1-15,28-29H.
What are the key properties of 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one?
6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one has a molecular weight of 431.52 g/mol, XLogP of 6.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-thiophen-2-yl-1H-indol-3-yl)-5H-indolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 122187442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).