(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride

C16H16ClN3O2 — CID 13071415

IUPAC(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
SMILESCl.Cn1c(CN)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O2.ClH/c1-18-14-8-7-12(19(20)21)9-13(14)16(15(18)10-17)11-5-3-2-4-6-11;/h2-9H,10,17H2,1H3;1H
InChIKeySFXJHMZAXVDOMV-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.63
Rot. Bonds3

About (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride

(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride (PubChem CID 13071415) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
PubChem CID13071415
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
SMILESCl.Cn1c(CN)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O2.ClH/c1-18-14-8-7-12(19(20)21)9-13(14)16(15(18)10-17)11-5-3-2-4-6-11;/h2-9H,10,17H2,1H3;1H
InChIKeySFXJHMZAXVDOMV-UHFFFAOYSA-N
XLogP3.63
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.63
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

(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 71148613
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
4-methyl-7-nitro-1-phenylspiro[cyclopenta[b]indole-3,9'-fluorene]
CID 71514633
9-benzyl-3,6-dinitrocarbazole
CID 5059102
3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
CID 154386165
5-nitro-3-phenylindazol-1-amine
CID 134910169
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride?
The IUPAC name of (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride (CID 13071415) is (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride.
What is the SMILES notation for (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride?
The canonical SMILES for (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride is Cl.Cn1c(CN)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride?
The InChIKey is SFXJHMZAXVDOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.ClH/c1-18-14-8-7-12(19(20)21)9-13(14)16(15(18)10-17)11-5-3-2-4-6-11;/h2-9H,10,17H2,1H3;1H.
What are the key properties of (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride?
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 13071415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).