methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate

C28H29Cl2N3O2 — CID 145206598

IUPACmethyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cc2cc3c(C)c(C#N)ccc3n2C)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C28H29Cl2N3O2/c1-17-20(16-31)5-8-26-23(17)14-21(32(26)3)15-24-25(29)7-6-22(28(24)30)18(2)33-11-9-19(10-12-33)13-27(34)35-4/h5-8,14,19H,2,9-13,15H2,1,3-4H3
InChIKeyPNZKGUIURNIAGP-UHFFFAOYSA-N
MW510.47 g/mol
LogP6.50
Rot. Bonds6

About methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate

methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate (PubChem CID 145206598) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
PubChem CID145206598
Molecular FormulaC28H29Cl2N3O2
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Namemethyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
SMILESC=C(c1ccc(Cl)c(Cc2cc3c(C)c(C#N)ccc3n2C)c1Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C28H29Cl2N3O2/c1-17-20(16-31)5-8-26-23(17)14-21(32(26)3)15-24-25(29)7-6-22(28(24)30)18(2)33-11-9-19(10-12-33)13-27(34)35-4/h5-8,14,19H,2,9-13,15H2,1,3-4H3
InChIKeyPNZKGUIURNIAGP-UHFFFAOYSA-N
XLogP6.50
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate (CID 145206598) is methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate is C=C(c1ccc(Cl)c(Cc2cc3c(C)c(C#N)ccc3n2C)c1Cl)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
The InChIKey is PNZKGUIURNIAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-17-20(16-31)5-8-26-23(17)14-21(32(26)3)15-24-25(29)7-6-22(28(24)30)18(2)33-11-9-19(10-12-33)13-27(34)35-4/h5-8,14,19H,2,9-13,15H2,1,3-4H3.
What are the key properties of methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate?
methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate has a molecular weight of 510.47 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 145206598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).