7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole

C24H26N4O2 — CID 159912246

IUPAC7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole
SMILESCn1ccc2cc(N)cc(C3CC3)c21.Cn1ccc2cc([N+](=O)[O-])cc(C3CC3)c21
InChIInChI=1S/C12H12N2O2.C12H14N2/c1-13-5-4-9-6-10(14(15)16)7-11(12(9)13)8-2-3-8;1-14-5-4-9-6-10(13)7-11(12(9)14)8-2-3-8/h4-8H,2-3H2,1H3;4-8H,2-3,13H2,1H3
InChIKeyNXICEHQSYRUSBX-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.60
Rot. Bonds3

About 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole

7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole (PubChem CID 159912246) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole.

Molecular Properties

Compound Name7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole
PubChem CID159912246
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole
SMILESCn1ccc2cc(N)cc(C3CC3)c21.Cn1ccc2cc([N+](=O)[O-])cc(C3CC3)c21
InChIInChI=1S/C12H12N2O2.C12H14N2/c1-13-5-4-9-6-10(14(15)16)7-11(12(9)13)8-2-3-8;1-14-5-4-9-6-10(13)7-11(12(9)14)8-2-3-8/h4-8H,2-3H2,1H3;4-8H,2-3,13H2,1H3
InChIKeyNXICEHQSYRUSBX-UHFFFAOYSA-N
XLogP5.60
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole?
The IUPAC name of 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole (CID 159912246) is 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole.
What is the SMILES notation for 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole?
The canonical SMILES for 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole is Cn1ccc2cc(N)cc(C3CC3)c21.Cn1ccc2cc([N+](=O)[O-])cc(C3CC3)c21.
What is the InChIKey of 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole?
The InChIKey is NXICEHQSYRUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C12H14N2/c1-13-5-4-9-6-10(14(15)16)7-11(12(9)13)8-2-3-8;1-14-5-4-9-6-10(13)7-11(12(9)14)8-2-3-8/h4-8H,2-3H2,1H3;4-8H,2-3,13H2,1H3.
What are the key properties of 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole?
7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole has a molecular weight of 402.50 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1-methylindol-5-amine;7-cyclopropyl-1-methyl-5-nitroindole is sourced from PubChem (CID 159912246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).