3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C16H18N2O4 — CID 153346450

IUPAC3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2c([N+](=O)[O-])ccc(C3CC3)c2n1C
InChIInChI=1S/C16H18N2O4/c1-9-11(6-8-14(19)20)15-13(18(21)22)7-5-12(10-3-4-10)16(15)17(9)2/h5,7,10H,3-4,6,8H2,1-2H3,(H,19,20)
InChIKeyFTGCEJGJKUFUJL-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.29
Rot. Bonds5

About 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 153346450) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID153346450
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2c([N+](=O)[O-])ccc(C3CC3)c2n1C
InChIInChI=1S/C16H18N2O4/c1-9-11(6-8-14(19)20)15-13(18(21)22)7-5-12(10-3-4-10)16(15)17(9)2/h5,7,10H,3-4,6,8H2,1-2H3,(H,19,20)
InChIKeyFTGCEJGJKUFUJL-UHFFFAOYSA-N
XLogP3.29
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
CID 126583717
3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 126583875
3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
CID 21339087
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
CID 126584285
3-(4-cyclopropyl-1-methylpyrazol-3-yl)propanoic acid
CID 105422903
3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 70119892
3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 126584270
2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
CID 126574409
3-(1,2-dimethyl-4-morpholin-4-ylindol-3-yl)propanoic acid
CID 134481262

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 153346450) is 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is Cc1c(CCC(=O)O)c2c([N+](=O)[O-])ccc(C3CC3)c2n1C.
What is the InChIKey of 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is FTGCEJGJKUFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-11(6-8-14(19)20)15-13(18(21)22)7-5-12(10-3-4-10)16(15)17(9)2/h5,7,10H,3-4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 153346450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).