methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate

C25H23NO4 — CID 102503111

IUPACmethyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc([C@](C)(c3ccccc3)c3ccc(OC)cc3O)c2c1
InChIInChI=1S/C25H23NO4/c1-25(17-7-5-4-6-8-17,20-11-10-18(29-2)14-23(20)27)21-15-26-22-12-9-16(13-19(21)22)24(28)30-3/h4-15,26-27H,1-3H3/t25-/m1/s1
InChIKeyNWRDUTPCUGWYCN-RUZDIDTESA-N
MW401.46 g/mol
LogP5.02
Rot. Bonds5

About methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate

methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate (PubChem CID 102503111) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate
PubChem CID102503111
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc([C@](C)(c3ccccc3)c3ccc(OC)cc3O)c2c1
InChIInChI=1S/C25H23NO4/c1-25(17-7-5-4-6-8-17,20-11-10-18(29-2)14-23(20)27)21-15-26-22-12-9-16(13-19(21)22)24(28)30-3/h4-15,26-27H,1-3H3/t25-/m1/s1
InChIKeyNWRDUTPCUGWYCN-RUZDIDTESA-N
XLogP5.02
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-[(1R)-1-(5-methyl-1H-indol-3-yl)-1-phenylethyl]phenol
CID 102503108
2-[(1R)-1-(1H-indol-3-yl)-1-(4-methoxyphenyl)ethyl]-5-methoxyphenol
CID 102503116
2-[(1S)-1-(6-chloro-1H-indol-3-yl)-1-(4-methoxyphenyl)ethyl]phenol
CID 122215370
methyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
CID 113210255
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]benzamide
CID 113084348
3-[1-(1H-indol-3-yl)-1-(3-methoxyphenyl)ethyl]-1H-indole
CID 155816956
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]-3-phenoxypropanamide
CID 113084371
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
2-(5-methoxy-1H-indol-3-yl)-2-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 113210272
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]cyclopropanecarboxamide
CID 113084339

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate (CID 102503111) is methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc([C@](C)(c3ccccc3)c3ccc(OC)cc3O)c2c1.
What is the InChIKey of methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate?
The InChIKey is NWRDUTPCUGWYCN-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23NO4/c1-25(17-7-5-4-6-8-17,20-11-10-18(29-2)14-23(20)27)21-15-26-22-12-9-16(13-19(21)22)24(28)30-3/h4-15,26-27H,1-3H3/t25-/m1/s1.
What are the key properties of methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate?
methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-(2-hydroxy-4-methoxyphenyl)-1-phenylethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 102503111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).