N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride

C12H17Cl2N3O2 — CID 76853856

IUPACN-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc2c(c1)C(NCC1CC1)CN2
InChIInChI=1S/C12H15N3O2.2ClH/c16-15(17)9-3-4-11-10(5-9)12(7-14-11)13-6-8-1-2-8;;/h3-5,8,12-14H,1-2,6-7H2;2*1H
InChIKeyNZCKYZCZNWIDSV-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.90
Rot. Bonds4

About N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride

N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride (PubChem CID 76853856) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
PubChem CID76853856
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC NameN-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc2c(c1)C(NCC1CC1)CN2
InChIInChI=1S/C12H15N3O2.2ClH/c16-15(17)9-3-4-11-10(5-9)12(7-14-11)13-6-8-1-2-8;;/h3-5,8,12-14H,1-2,6-7H2;2*1H
InChIKeyNZCKYZCZNWIDSV-UHFFFAOYSA-N
XLogP2.90
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
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

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trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
CID 124625892
5-nitro-3-octyl-2,3-dihydro-1H-indole
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3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
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(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
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5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986424
4-(2-hydroxy-5-nitrophenyl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride (CID 76853856) is N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc2c(c1)C(NCC1CC1)CN2.
What is the InChIKey of N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride?
The InChIKey is NZCKYZCZNWIDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.2ClH/c16-15(17)9-3-4-11-10(5-9)12(7-14-11)13-6-8-1-2-8;;/h3-5,8,12-14H,1-2,6-7H2;2*1H.
What are the key properties of N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride?
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride has a molecular weight of 306.19 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride is sourced from PubChem (CID 76853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).