methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate

C20H20ClNO4 — CID 86698700

IUPACmethyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C(C)(C)O)c(OC)c3)cc12
InChIInChI=1S/C20H20ClNO4/c1-20(2,24)15-6-5-11(7-18(15)25-3)12-8-13-14(19(23)26-4)10-22-17(13)9-16(12)21/h5-10,22,24H,1-4H3
InChIKeyRJCXGJSGHVKWMS-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.51
Rot. Bonds4

About methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate

methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate (PubChem CID 86698700) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
PubChem CID86698700
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Namemethyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C(C)(C)O)c(OC)c3)cc12
InChIInChI=1S/C20H20ClNO4/c1-20(2,24)15-6-5-11(7-18(15)25-3)12-8-13-14(19(23)26-4)10-22-17(13)9-16(12)21/h5-10,22,24H,1-4H3
InChIKeyRJCXGJSGHVKWMS-UHFFFAOYSA-N
XLogP4.51
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate (CID 86698700) is methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C(C)(C)O)c(OC)c3)cc12.
What is the InChIKey of methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate?
The InChIKey is RJCXGJSGHVKWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-20(2,24)15-6-5-11(7-18(15)25-3)12-8-13-14(19(23)26-4)10-22-17(13)9-16(12)21/h5-10,22,24H,1-4H3.
What are the key properties of methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate?
methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 86698700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).