1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid

C16H20BrN3O4 — CID 70186161

IUPAC1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
SMILESCCc1nn(CC(C)N)c2cc(Br)ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H16BrN3.C4H4O4/c1-3-11-10-5-4-9(13)6-12(10)16(15-11)7-8(2)14;5-3(6)1-2-4(7)8/h4-6,8H,3,7,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVLXNUECYZIBLQO-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.42
Rot. Bonds5

About 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid

1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid (PubChem CID 70186161) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid.

Molecular Properties

Compound Name1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
PubChem CID70186161
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
SMILESCCc1nn(CC(C)N)c2cc(Br)ccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H16BrN3.C4H4O4/c1-3-11-10-5-4-9(13)6-12(10)16(15-11)7-8(2)14;5-3(6)1-2-4(7)8/h4-6,8H,3,7,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVLXNUECYZIBLQO-UHFFFAOYSA-N
XLogP2.42
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid?
The IUPAC name of 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid (CID 70186161) is 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid.
What is the SMILES notation for 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid?
The canonical SMILES for 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid is CCc1nn(CC(C)N)c2cc(Br)ccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid?
The InChIKey is VLXNUECYZIBLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3.C4H4O4/c1-3-11-10-5-4-9(13)6-12(10)16(15-11)7-8(2)14;5-3(6)1-2-4(7)8/h4-6,8H,3,7,14H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid?
1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid has a molecular weight of 398.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid is sourced from PubChem (CID 70186161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).