ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate

C25H29ClN4O3 — CID 46259697

IUPACethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H29ClN4O3/c1-2-33-25(32)29-15-12-20(13-16-29)27-23(31)9-6-14-30-22-11-10-19(26)17-21(22)24(28-30)18-7-4-3-5-8-18/h3-5,7-8,10-11,17,20H,2,6,9,12-16H2,1H3,(H,27,31)
InChIKeyRSAOZTINUCCPRU-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.87
Rot. Bonds7

About ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate (PubChem CID 46259697) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate
PubChem CID46259697
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Nameethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H29ClN4O3/c1-2-33-25(32)29-15-12-20(13-16-29)27-23(31)9-6-14-30-22-11-10-19(26)17-21(22)24(28-30)18-7-4-3-5-8-18/h3-5,7-8,10-11,17,20H,2,6,9,12-16H2,1H3,(H,27,31)
InChIKeyRSAOZTINUCCPRU-UHFFFAOYSA-N
XLogP4.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-3-phenylindazol-1-yl)-N-cycloheptylbutanamide
CID 20877509
ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate
CID 55438980
2-(5-chloro-3-phenylindazol-1-yl)-N,N-dimethylethanamine
CID 12819465
ethyl 4-[(7-chloro-2-phenylquinolin-4-yl)amino]piperidine-1-carboxylate
CID 166442180
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
2-(5-chloro-3-phenylindazol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 20877371
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
2-(5-chloro-3-phenylindazol-1-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20877332
ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 31369329
ethyl 4-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27954713
ethyl 4-[[2-(N-acetylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113167125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate (CID 46259697) is ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1.
What is the InChIKey of ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate?
The InChIKey is RSAOZTINUCCPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-2-33-25(32)29-15-12-20(13-16-29)27-23(31)9-6-14-30-22-11-10-19(26)17-21(22)24(28-30)18-7-4-3-5-8-18/h3-5,7-8,10-11,17,20H,2,6,9,12-16H2,1H3,(H,27,31).
What are the key properties of ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate has a molecular weight of 468.99 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 46259697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).