3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C29H26N6S — CID 137088033

IUPAC3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C29H26N6S/c1-18-4-7-27(36-18)29-23-14-26(32-24(23)8-9-31-29)28-22-13-20(5-6-25(22)33-34-28)21-12-19(15-30-16-21)17-35-10-2-3-11-35/h4-9,12-16,32H,2-3,10-11,17H2,1H3,(H,33,34)
InChIKeyUJDCJHTYOFPEQM-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.80
Rot. Bonds5

About 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137088033) has the molecular formula C29H26N6S and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137088033
Molecular FormulaC29H26N6S
Molecular Weight490.64 g/mol
Exact Mass490.19
IUPAC Name3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C29H26N6S/c1-18-4-7-27(36-18)29-23-14-26(32-24(23)8-9-31-29)28-22-13-20(5-6-25(22)33-34-28)21-12-19(15-30-16-21)17-35-10-2-3-11-35/h4-9,12-16,32H,2-3,10-11,17H2,1H3,(H,33,34)
InChIKeyUJDCJHTYOFPEQM-UHFFFAOYSA-N
XLogP6.80
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole 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 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137088033) is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is UJDCJHTYOFPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6S/c1-18-4-7-27(36-18)29-23-14-26(32-24(23)8-9-31-29)28-22-13-20(5-6-25(22)33-34-28)21-12-19(15-30-16-21)17-35-10-2-3-11-35/h4-9,12-16,32H,2-3,10-11,17H2,1H3,(H,33,34).
What are the key properties of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 490.64 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137088033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).