N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine

C18H19N3O2 — CID 171983789

IUPACN-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12(2)19-11-17-18(13-6-4-3-5-7-13)15-10-14(21(22)23)8-9-16(15)20-17/h3-10,12,19-20H,11H2,1-2H3
InChIKeyVZUJVCGEEHPOQT-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.24
Rot. Bonds5

About N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine

N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine (PubChem CID 171983789) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine
PubChem CID171983789
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC NameN-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12(2)19-11-17-18(13-6-4-3-5-7-13)15-10-14(21(22)23)8-9-16(15)20-17/h3-10,12,19-20H,11H2,1-2H3
InChIKeyVZUJVCGEEHPOQT-UHFFFAOYSA-N
XLogP4.24
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
CID 746856
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900
(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
CID 68849165
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
(5-nitro-3-phenyl-1H-indol-2-yl) N-cyclohexylcarbamate
CID 68849264
methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
CID 45380928
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
4-(6-nitro-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)aniline
CID 58790603
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
(5-nitro-3-phenyl-1H-indol-2-yl) N-pyridin-2-ylcarbamate
CID 68849329
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-3-phenyl-1H-indole-2-carboxamide
CID 136897273
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine (CID 171983789) is N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine is CC(C)NCc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine?
The InChIKey is VZUJVCGEEHPOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)19-11-17-18(13-6-4-3-5-7-13)15-10-14(21(22)23)8-9-16(15)20-17/h3-10,12,19-20H,11H2,1-2H3.
What are the key properties of N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine?
N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine has a molecular weight of 309.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 171983789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).