[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate

C20H20N2O5 — CID 7466148

IUPAC[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3[nH]2)c1C
InChIInChI=1S/C20H20N2O5/c1-10-16(20(25)26-4)11(2)21-17(10)18(23)12(3)27-19(24)15-9-13-7-5-6-8-14(13)22-15/h5-9,12,21-22H,1-4H3/t12-/m0/s1
InChIKeyCRRJSRYXRRWSBC-LBPRGKRZSA-N
MW368.39 g/mol
LogP3.33
Rot. Bonds5

About [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate

[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate (PubChem CID 7466148) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
PubChem CID7466148
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3[nH]2)c1C
InChIInChI=1S/C20H20N2O5/c1-10-16(20(25)26-4)11(2)21-17(10)18(23)12(3)27-19(24)15-9-13-7-5-6-8-14(13)22-15/h5-9,12,21-22H,1-4H3/t12-/m0/s1
InChIKeyCRRJSRYXRRWSBC-LBPRGKRZSA-N
XLogP3.33
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[(2R)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985304
methyl 5-[(2S)-2-[3-(difluoromethoxy)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7985305
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate (CID 7466148) is [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3[nH]2)c1C.
What is the InChIKey of [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate?
The InChIKey is CRRJSRYXRRWSBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-10-16(20(25)26-4)11(2)21-17(10)18(23)12(3)27-19(24)15-9-13-7-5-6-8-14(13)22-15/h5-9,12,21-22H,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate?
[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).