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

C29H32N8 — CID 137088374

IUPAC3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C29H32N8/c1-35-10-12-37(13-11-35)29-24-16-27(32-25(24)6-7-31-29)28-23-15-21(4-5-26(23)33-34-28)22-14-20(17-30-18-22)19-36-8-2-3-9-36/h4-7,14-18,32H,2-3,8-13,19H2,1H3,(H,33,34)
InChIKeyCKPQSSPVMWMOKG-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.52
Rot. Bonds5

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

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137088374) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137088374
Molecular FormulaC29H32N8
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C29H32N8/c1-35-10-12-37(13-11-35)29-24-16-27(32-25(24)6-7-31-29)28-23-15-21(4-5-26(23)33-34-28)22-14-20(17-30-18-22)19-36-8-2-3-9-36/h4-7,14-18,32H,2-3,8-13,19H2,1H3,(H,33,34)
InChIKeyCKPQSSPVMWMOKG-UHFFFAOYSA-N
XLogP4.52
TPSA79.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137088374) is 3-[4-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is CKPQSSPVMWMOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c1-35-10-12-37(13-11-35)29-24-16-27(32-25(24)6-7-31-29)28-23-15-21(4-5-26(23)33-34-28)22-14-20(17-30-18-22)19-36-8-2-3-9-36/h4-7,14-18,32H,2-3,8-13,19H2,1H3,(H,33,34).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 492.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137088374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).