ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate

C29H37Cl2N3O4 — CID 10289765

IUPACethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN(C)C1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C29H37Cl2N3O4/c1-6-38-28(35)27-23(26-24(31)14-20(30)15-25(26)32-27)17-34(4)21-10-11-29(36,19(12-21)16-33(2)3)18-8-7-9-22(13-18)37-5/h7-9,13-15,19,21,32,36H,6,10-12,16-17H2,1-5H3
InChIKeyUCFABIDNPUHHPD-UHFFFAOYSA-N
MW562.54 g/mol
LogP5.71
Rot. Bonds9

About ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate

ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate (PubChem CID 10289765) has the molecular formula C29H37Cl2N3O4 and a molecular weight of 562.54 g/mol. Its IUPAC name is ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
PubChem CID10289765
Molecular FormulaC29H37Cl2N3O4
Molecular Weight562.54 g/mol
Exact Mass561.22
IUPAC Nameethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN(C)C1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C29H37Cl2N3O4/c1-6-38-28(35)27-23(26-24(31)14-20(30)15-25(26)32-27)17-34(4)21-10-11-29(36,19(12-21)16-33(2)3)18-8-7-9-22(13-18)37-5/h7-9,13-15,19,21,32,36H,6,10-12,16-17H2,1-5H3
InChIKeyUCFABIDNPUHHPD-UHFFFAOYSA-N
XLogP5.71
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate (CID 10289765) is ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN(C)C1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1.
What is the InChIKey of ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate?
The InChIKey is UCFABIDNPUHHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O4/c1-6-38-28(35)27-23(26-24(31)14-20(30)15-25(26)32-27)17-34(4)21-10-11-29(36,19(12-21)16-33(2)3)18-8-7-9-22(13-18)37-5/h7-9,13-15,19,21,32,36H,6,10-12,16-17H2,1-5H3.
What are the key properties of ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate?
ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate has a molecular weight of 562.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 10289765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).