1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole

C17H20BrNO2 — CID 176563760

IUPAC1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole
SMILESC=CCOCC(COCC=C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C17H20BrNO2/c1-3-9-20-12-16(13-21-10-4-2)19-8-7-14-11-15(18)5-6-17(14)19/h3-8,11,16H,1-2,9-10,12-13H2
InChIKeyBCEICPOXBGJNQL-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.35
Rot. Bonds9

About 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole

1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole (PubChem CID 176563760) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole.

Molecular Properties

Compound Name1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole
PubChem CID176563760
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole
SMILESC=CCOCC(COCC=C)n1ccc2cc(Br)ccc21
InChIInChI=1S/C17H20BrNO2/c1-3-9-20-12-16(13-21-10-4-2)19-8-7-14-11-15(18)5-6-17(14)19/h3-8,11,16H,1-2,9-10,12-13H2
InChIKeyBCEICPOXBGJNQL-UHFFFAOYSA-N
XLogP4.35
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromoindol-1-yl)pentanoate
CID 113345781
1-(5-bromoindol-1-yl)-N,N-dimethylethanamine
CID 170693260
methyl (2S)-2-(5-bromoindol-1-yl)propanoate
CID 118001554
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
1-pent-4-en-2-ylindol-5-amine
CID 165472225
5-bromo-1-(trideuteriomethyl)indole
CID 155291943
1-(prop-2-enoxymethyl)indol-5-amine
CID 165471935
6-bromo-1-but-3-enylindole
CID 116622027
5-methoxy-1-[(1R)-1-[(2S)-1-phenylmethoxypent-4-en-2-yl]oxyprop-2-enyl]indole
CID 142510042
5-bromoindole-1-carbodithioate
CID 146169025
5-bromoindole-1-carbodithioic acid
CID 134817676
4-(5-bromoindol-1-yl)but-2-enoic acid
CID 76940467

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole?
The IUPAC name of 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole (CID 176563760) is 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole.
What is the SMILES notation for 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole?
The canonical SMILES for 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole is C=CCOCC(COCC=C)n1ccc2cc(Br)ccc21.
What is the InChIKey of 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole?
The InChIKey is BCEICPOXBGJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-9-20-12-16(13-21-10-4-2)19-8-7-14-11-15(18)5-6-17(14)19/h3-8,11,16H,1-2,9-10,12-13H2.
What are the key properties of 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole?
1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole has a molecular weight of 350.26 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(prop-2-enoxy)propan-2-yl]-5-bromoindole is sourced from PubChem (CID 176563760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).