6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane

C27H39BrClNO — CID 145305138

IUPAC6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane
SMILESCC.CCC.CCC.CCCOc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl
InChIInChI=1S/C19H17BrClNO.2C3H8.C2H6/c1-2-9-23-19-10-13(4-8-17(19)21)3-7-16-11-14-5-6-15(20)12-18(14)22-16;2*1-3-2;1-2/h3-8,10-12,22H,2,9H2,1H3;2*3H2,1-2H3;1-2H3/b7-3+;;;
InChIKeyBSCNNTGOKNGORP-XAEFZVGHSA-N
MW508.97 g/mol
LogP10.40
Rot. Bonds5

About 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane

6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane (PubChem CID 145305138) has the molecular formula C27H39BrClNO and a molecular weight of 508.97 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane
PubChem CID145305138
Molecular FormulaC27H39BrClNO
Molecular Weight508.97 g/mol
Exact Mass507.19
IUPAC Name6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane
SMILESCC.CCC.CCC.CCCOc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl
InChIInChI=1S/C19H17BrClNO.2C3H8.C2H6/c1-2-9-23-19-10-13(4-8-17(19)21)3-7-16-11-14-5-6-15(20)12-18(14)22-16;2*1-3-2;1-2/h3-8,10-12,22H,2,9H2,1H3;2*3H2,1-2H3;1-2H3/b7-3+;;;
InChIKeyBSCNNTGOKNGORP-XAEFZVGHSA-N
XLogP10.40
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane (CID 145305138) is 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane is CC.CCC.CCC.CCCOc1cc(/C=C/c2cc3ccc(Br)cc3[nH]2)ccc1Cl.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane?
The InChIKey is BSCNNTGOKNGORP-XAEFZVGHSA-N. The full InChI is InChI=1S/C19H17BrClNO.2C3H8.C2H6/c1-2-9-23-19-10-13(4-8-17(19)21)3-7-16-11-14-5-6-15(20)12-18(14)22-16;2*1-3-2;1-2/h3-8,10-12,22H,2,9H2,1H3;2*3H2,1-2H3;1-2H3/b7-3+;;;.
What are the key properties of 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane?
6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane has a molecular weight of 508.97 g/mol, XLogP of 10.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chloro-3-propoxyphenyl)ethenyl]-1H-indole;ethane;propane is sourced from PubChem (CID 145305138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).