ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate

C29H32Cl2N4O3 — CID 146602589

IUPACethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2cc(C3=CCN(C(=O)C4CCCCN4)CC3)ccc12
InChIInChI=1S/C29H32Cl2N4O3/c1-3-38-29(37)27-23-9-7-20(19-11-14-34(15-12-19)28(36)25-6-4-5-13-32-25)16-26(23)35(33-27)18(2)22-10-8-21(30)17-24(22)31/h7-11,16-18,25,32H,3-6,12-15H2,1-2H3
InChIKeyBFYLYGMZTUPRCG-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.89
Rot. Bonds6

About ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate

ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate (PubChem CID 146602589) has the molecular formula C29H32Cl2N4O3 and a molecular weight of 555.51 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate
PubChem CID146602589
Molecular FormulaC29H32Cl2N4O3
Molecular Weight555.51 g/mol
Exact Mass554.19
IUPAC Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2cc(C3=CCN(C(=O)C4CCCCN4)CC3)ccc12
InChIInChI=1S/C29H32Cl2N4O3/c1-3-38-29(37)27-23-9-7-20(19-11-14-34(15-12-19)28(36)25-6-4-5-13-32-25)16-26(23)35(33-27)18(2)22-10-8-21(30)17-24(22)31/h7-11,16-18,25,32H,3-6,12-15H2,1-2H3
InChIKeyBFYLYGMZTUPRCG-UHFFFAOYSA-N
XLogP5.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate (CID 146602589) is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2cc(C3=CCN(C(=O)C4CCCCN4)CC3)ccc12.
What is the InChIKey of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate?
The InChIKey is BFYLYGMZTUPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3/c1-3-38-29(37)27-23-9-7-20(19-11-14-34(15-12-19)28(36)25-6-4-5-13-32-25)16-26(23)35(33-27)18(2)22-10-8-21(30)17-24(22)31/h7-11,16-18,25,32H,3-6,12-15H2,1-2H3.
What are the key properties of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate?
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate has a molecular weight of 555.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate is sourced from PubChem (CID 146602589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).