1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C24H29N3O3 — CID 15840012

IUPAC1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2[nH]nc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-17(28)19-8-9-22(23(16-19)29-2)30-15-5-12-27-13-10-18(11-14-27)24-20-6-3-4-7-21(20)25-26-24/h3-4,6-9,16,18H,5,10-15H2,1-2H3,(H,25,26)
InChIKeyJCCPNFDTCLTSEA-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.42
Rot. Bonds8

About 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 15840012) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID15840012
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(c2[nH]nc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-17(28)19-8-9-22(23(16-19)29-2)30-15-5-12-27-13-10-18(11-14-27)24-20-6-3-4-7-21(20)25-26-24/h3-4,6-9,16,18H,5,10-15H2,1-2H3,(H,25,26)
InChIKeyJCCPNFDTCLTSEA-UHFFFAOYSA-N
XLogP4.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 15840012) is 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(c2[nH]nc3ccccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is JCCPNFDTCLTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17(28)19-8-9-22(23(16-19)29-2)30-15-5-12-27-13-10-18(11-14-27)24-20-6-3-4-7-21(20)25-26-24/h3-4,6-9,16,18H,5,10-15H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 407.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 15840012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).