methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate

C28H37N3O4 — CID 10152039

IUPACmethyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C)cc2c1CNC1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C28H37N3O4/c1-18-9-10-25-23(13-18)24(26(30-25)27(32)35-5)16-29-21-11-12-28(33,20(14-21)17-31(2)3)19-7-6-8-22(15-19)34-4/h6-10,13,15,20-21,29-30,33H,11-12,14,16-17H2,1-5H3
InChIKeyIXSITTNUHDBZEO-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.98
Rot. Bonds8

About methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate

methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate (PubChem CID 10152039) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate
PubChem CID10152039
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Namemethyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C)cc2c1CNC1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1
InChIInChI=1S/C28H37N3O4/c1-18-9-10-25-23(13-18)24(26(30-25)27(32)35-5)16-29-21-11-12-28(33,20(14-21)17-31(2)3)19-7-6-8-22(15-19)34-4/h6-10,13,15,20-21,29-30,33H,11-12,14,16-17H2,1-5H3
InChIKeyIXSITTNUHDBZEO-UHFFFAOYSA-N
XLogP3.98
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate (CID 10152039) is methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(C)cc2c1CNC1CCC(O)(c2cccc(OC)c2)C(CN(C)C)C1.
What is the InChIKey of methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate?
The InChIKey is IXSITTNUHDBZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-18-9-10-25-23(13-18)24(26(30-25)27(32)35-5)16-29-21-11-12-28(33,20(14-21)17-31(2)3)19-7-6-8-22(15-19)34-4/h6-10,13,15,20-21,29-30,33H,11-12,14,16-17H2,1-5H3.
What are the key properties of methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate?
methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 10152039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).