2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane

C19H30N4O4 — CID 145142548

IUPAC2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
SMILESCC.CCCN(CCC)c1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C17H24N4O4.C2H6/c1-3-7-20(8-4-2)14-6-5-13(21(24)25)15-11(10-19-16(14)15)9-12(18)17(22)23;1-2/h5-6,10,12,19H,3-4,7-9,18H2,1-2H3,(H,22,23);1-2H3
InChIKeyYDHPVTZSLKRXGU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.68
Rot. Bonds9

About 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane

2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane (PubChem CID 145142548) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
PubChem CID145142548
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
SMILESCC.CCCN(CCC)c1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C17H24N4O4.C2H6/c1-3-7-20(8-4-2)14-6-5-13(21(24)25)15-11(10-19-16(14)15)9-12(18)17(22)23;1-2/h5-6,10,12,19H,3-4,7-9,18H2,1-2H3,(H,22,23);1-2H3
InChIKeyYDHPVTZSLKRXGU-UHFFFAOYSA-N
XLogP3.68
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane?
The IUPAC name of 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane (CID 145142548) is 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane?
The canonical SMILES for 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane is CC.CCCN(CCC)c1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane?
The InChIKey is YDHPVTZSLKRXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.C2H6/c1-3-7-20(8-4-2)14-6-5-13(21(24)25)15-11(10-19-16(14)15)9-12(18)17(22)23;1-2/h5-6,10,12,19H,3-4,7-9,18H2,1-2H3,(H,22,23);1-2H3.
What are the key properties of 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane?
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane has a molecular weight of 378.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane is sourced from PubChem (CID 145142548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).