6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one

C25H29ClN4O — CID 91317218

IUPAC6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(Cl)c(CCCN3CCC(c4[nH]nc5ccccc45)CC3)cc21
InChIInChI=1S/C25H29ClN4O/c1-25(2)19-14-17(20(26)15-22(19)27-24(25)31)6-5-11-30-12-9-16(10-13-30)23-18-7-3-4-8-21(18)28-29-23/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyNWWGDUPLFKNNMA-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.26
Rot. Bonds5

About 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one

6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 91317218) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID91317218
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(Cl)c(CCCN3CCC(c4[nH]nc5ccccc45)CC3)cc21
InChIInChI=1S/C25H29ClN4O/c1-25(2)19-14-17(20(26)15-22(19)27-24(25)31)6-5-11-30-12-9-16(10-13-30)23-18-7-3-4-8-21(18)28-29-23/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyNWWGDUPLFKNNMA-UHFFFAOYSA-N
XLogP5.26
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one (CID 91317218) is 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(Cl)c(CCCN3CCC(c4[nH]nc5ccccc45)CC3)cc21.
What is the InChIKey of 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is NWWGDUPLFKNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-25(2)19-14-17(20(26)15-22(19)27-24(25)31)6-5-11-30-12-9-16(10-13-30)23-18-7-3-4-8-21(18)28-29-23/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one?
6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 436.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 91317218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).