ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate

C16H20N2O4 — CID 11500460

IUPACethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
SMILESCCOC(=O)C(c1c(C)[nH]c2ccccc12)C(CC)[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-4-13(18(20)21)15(16(19)22-5-2)14-10(3)17-12-9-7-6-8-11(12)14/h6-9,13,15,17H,4-5H2,1-3H3
InChIKeyVMVANUVCIMWOEP-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate

ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate (PubChem CID 11500460) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
PubChem CID11500460
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
SMILESCCOC(=O)C(c1c(C)[nH]c2ccccc12)C(CC)[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-4-13(18(20)21)15(16(19)22-5-2)14-10(3)17-12-9-7-6-8-11(12)14/h6-9,13,15,17H,4-5H2,1-3H3
InChIKeyVMVANUVCIMWOEP-UHFFFAOYSA-N
XLogP3.18
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
CID 101392784
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
4-(2-methyl-1H-indol-3-yl)octan-2-one
CID 102114646
ethyl 2-(2-methyl-1H-indol-3-yl)-2-morpholin-4-ylacetate
CID 71490363
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate?
The IUPAC name of ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate (CID 11500460) is ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate?
The canonical SMILES for ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate is CCOC(=O)C(c1c(C)[nH]c2ccccc12)C(CC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate?
The InChIKey is VMVANUVCIMWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-13(18(20)21)15(16(19)22-5-2)14-10(3)17-12-9-7-6-8-11(12)14/h6-9,13,15,17H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate?
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate has a molecular weight of 304.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate is sourced from PubChem (CID 11500460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).