1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one

C25H32N4O — CID 154959657

IUPAC1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one
SMILESCC(C)c1cc2c(ccn2C(C)CC(C)c2ccc3c(=O)[nH]n(C(C)C)c3c2)cn1
InChIInChI=1S/C25H32N4O/c1-15(2)22-13-23-20(14-26-22)9-10-28(23)18(6)11-17(5)19-7-8-21-24(12-19)29(16(3)4)27-25(21)30/h7-10,12-18H,11H2,1-6H3,(H,27,30)
InChIKeyHSWQQQUHQVWYCY-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.14
Rot. Bonds6

About 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one

1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one (PubChem CID 154959657) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one.

Molecular Properties

Compound Name1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one
PubChem CID154959657
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one
SMILESCC(C)c1cc2c(ccn2C(C)CC(C)c2ccc3c(=O)[nH]n(C(C)C)c3c2)cn1
InChIInChI=1S/C25H32N4O/c1-15(2)22-13-23-20(14-26-22)9-10-28(23)18(6)11-17(5)19-7-8-21-24(12-19)29(16(3)4)27-25(21)30/h7-10,12-18H,11H2,1-6H3,(H,27,30)
InChIKeyHSWQQQUHQVWYCY-UHFFFAOYSA-N
XLogP6.14
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one?
The IUPAC name of 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one (CID 154959657) is 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one.
What is the SMILES notation for 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one?
The canonical SMILES for 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one is CC(C)c1cc2c(ccn2C(C)CC(C)c2ccc3c(=O)[nH]n(C(C)C)c3c2)cn1.
What is the InChIKey of 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one?
The InChIKey is HSWQQQUHQVWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-15(2)22-13-23-20(14-26-22)9-10-28(23)18(6)11-17(5)19-7-8-21-24(12-19)29(16(3)4)27-25(21)30/h7-10,12-18H,11H2,1-6H3,(H,27,30).
What are the key properties of 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one?
1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one has a molecular weight of 404.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-6-[4-(6-propan-2-ylpyrrolo[3,2-c]pyridin-1-yl)pentan-2-yl]-2H-indazol-3-one is sourced from PubChem (CID 154959657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).