[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C20H18N2O6 — CID 7381980

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6/c1-11-18(14-6-4-5-7-15(14)21-11)19(23)12(2)28-20(24)13-8-9-17(27-3)16(10-13)22(25)26/h4-10,12,21H,1-3H3/t12-/m0/s1
InChIKeyIUADDLBKRMSUQE-LBPRGKRZSA-N
MW382.37 g/mol
LogP3.82
Rot. Bonds6

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 7381980) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID7381980
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6/c1-11-18(14-6-4-5-7-15(14)21-11)19(23)12(2)28-20(24)13-8-9-17(27-3)16(10-13)22(25)26/h4-10,12,21H,1-3H3/t12-/m0/s1
InChIKeyIUADDLBKRMSUQE-LBPRGKRZSA-N
XLogP3.82
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25349949
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534992
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 7381980) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is IUADDLBKRMSUQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-11-18(14-6-4-5-7-15(14)21-11)19(23)12(2)28-20(24)13-8-9-17(27-3)16(10-13)22(25)26/h4-10,12,21H,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 382.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7381980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).