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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Related Compounds

6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate
CID 70187269
(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
CID 23640916
tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 54245996
2-amino-2-(6-bromo-1-ethylindol-2-yl)acetic acid
CID 115072292
2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
CID 163204502
(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine
CID 67737696
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
2-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122253
ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
CID 130322770
2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
CID 170368674
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563

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).