1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine

C13H16N4O4 — CID 25208648

IUPAC1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine
SMILESCCn1ccc2c(NC(C)C)c([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C13H16N4O4/c1-4-15-6-5-9-12(14-8(2)3)10(16(18)19)7-11(13(9)15)17(20)21/h5-8,14H,4H2,1-3H3
InChIKeyUOAWCODYQOWTSJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.30
Rot. Bonds5

About 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine

1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine (PubChem CID 25208648) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine.

Molecular Properties

Compound Name1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine
PubChem CID25208648
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine
SMILESCCn1ccc2c(NC(C)C)c([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C13H16N4O4/c1-4-15-6-5-9-12(14-8(2)3)10(16(18)19)7-11(13(9)15)17(20)21/h5-8,14H,4H2,1-3H3
InChIKeyUOAWCODYQOWTSJ-UHFFFAOYSA-N
XLogP3.30
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.30
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

4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 154202505
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
CID 80583184
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
1-(4-methylpentyl)-4-nitroindole
CID 116623453
benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
CID 5209185

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine?
The IUPAC name of 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine (CID 25208648) is 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine.
What is the SMILES notation for 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine?
The canonical SMILES for 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine is CCn1ccc2c(NC(C)C)c([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine?
The InChIKey is UOAWCODYQOWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-15-6-5-9-12(14-8(2)3)10(16(18)19)7-11(13(9)15)17(20)21/h5-8,14H,4H2,1-3H3.
What are the key properties of 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine?
1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine has a molecular weight of 292.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine is sourced from PubChem (CID 25208648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).