5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

C27H21N5S — CID 163362465

IUPAC5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(Cn6cccc6)cc5)cc3-4)cc21
InChIInChI=1S/C27H21N5S/c1-31-23-12-19(8-9-20(23)15-28-31)26-22-14-25-21(27(22)30-29-26)13-24(33-25)18-6-4-17(5-7-18)16-32-10-2-3-11-32/h2-13,15H,14,16H2,1H3,(H,29,30)
InChIKeyCTCVFWGNCMQDHM-UHFFFAOYSA-N
MW447.57 g/mol
LogP6.11
Rot. Bonds4

About 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (PubChem CID 163362465) has the molecular formula C27H21N5S and a molecular weight of 447.57 g/mol. Its IUPAC name is 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.

Molecular Properties

Compound Name5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
PubChem CID163362465
Molecular FormulaC27H21N5S
Molecular Weight447.57 g/mol
Exact Mass447.15
IUPAC Name5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(Cn6cccc6)cc5)cc3-4)cc21
InChIInChI=1S/C27H21N5S/c1-31-23-12-19(8-9-20(23)15-28-31)26-22-14-25-21(27(22)30-29-26)13-24(33-25)18-6-4-17(5-7-18)16-32-10-2-3-11-32/h2-13,15H,14,16H2,1H3,(H,29,30)
InChIKeyCTCVFWGNCMQDHM-UHFFFAOYSA-N
XLogP6.11
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The IUPAC name of 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (CID 163362465) is 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.
What is the SMILES notation for 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The canonical SMILES for 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is Cn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(Cn6cccc6)cc5)cc3-4)cc21.
What is the InChIKey of 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The InChIKey is CTCVFWGNCMQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5S/c1-31-23-12-19(8-9-20(23)15-28-31)26-22-14-25-21(27(22)30-29-26)13-24(33-25)18-6-4-17(5-7-18)16-32-10-2-3-11-32/h2-13,15H,14,16H2,1H3,(H,29,30).
What are the key properties of 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene has a molecular weight of 447.57 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindazol-6-yl)-10-[4-(pyrrol-1-ylmethyl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is sourced from PubChem (CID 163362465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).