3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine

C33H33BrN6O4 — CID 159099756

IUPAC3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine
SMILESC=CCBr.C=CCn1ccc2cc(N)ccc21.C=CCn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H10N2O2.C11H12N2.C8H6N2O2.C3H5Br/c1-2-6-12-7-5-9-8-10(13(14)15)3-4-11(9)12;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-3-4/h2-5,7-8H,1,6H2;2-5,7-8H,1,6,12H2;1-5,9H;2H,1,3H2
InChIKeyKDDAZZAKFHWHJG-UHFFFAOYSA-N
MW657.57 g/mol
LogP8.79
Rot. Bonds7

About 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine

3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine (PubChem CID 159099756) has the molecular formula C33H33BrN6O4 and a molecular weight of 657.57 g/mol. Its IUPAC name is 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine.

Molecular Properties

Compound Name3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine
PubChem CID159099756
Molecular FormulaC33H33BrN6O4
Molecular Weight657.57 g/mol
Exact Mass656.17
IUPAC Name3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine
SMILESC=CCBr.C=CCn1ccc2cc(N)ccc21.C=CCn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H10N2O2.C11H12N2.C8H6N2O2.C3H5Br/c1-2-6-12-7-5-9-8-10(13(14)15)3-4-11(9)12;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-3-4/h2-5,7-8H,1,6H2;2-5,7-8H,1,6,12H2;1-5,9H;2H,1,3H2
InChIKeyKDDAZZAKFHWHJG-UHFFFAOYSA-N
XLogP8.79
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.57
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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1-(5-nitroindol-1-yl)butan-2-one
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1-ethylindol-6-amine;1-ethyl-6-nitroindole
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CID 70316559

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine?
The IUPAC name of 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine (CID 159099756) is 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine.
What is the SMILES notation for 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine?
The canonical SMILES for 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine is C=CCBr.C=CCn1ccc2cc(N)ccc21.C=CCn1ccc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine?
The InChIKey is KDDAZZAKFHWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2.C11H12N2.C8H6N2O2.C3H5Br/c1-2-6-12-7-5-9-8-10(13(14)15)3-4-11(9)12;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-2-3-4/h2-5,7-8H,1,6H2;2-5,7-8H,1,6,12H2;1-5,9H;2H,1,3H2.
What are the key properties of 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine?
3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine has a molecular weight of 657.57 g/mol, XLogP of 8.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;5-nitro-1H-indole;5-nitro-1-prop-2-enylindole;1-prop-2-enylindol-5-amine is sourced from PubChem (CID 159099756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).