(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid

C22H24ClNO4 — CID 143547415

IUPAC(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid
SMILESC#CC/C(Cl)=C\C.C=C(C)C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C16H17NO4.C6H7Cl/c1-9(2)16(20)17-10(3)12(8-15(18)19)13-7-11(21-4)5-6-14(13)17;1-3-5-6(7)4-2/h5-7H,1,8H2,2-4H3,(H,18,19);1,4H,5H2,2H3/b;6-4+
InChIKeyAXADKZSBUYNLMS-DVXCEAISSA-N
MW401.89 g/mol
LogP4.95
Rot. Bonds5

About (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid

(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid (PubChem CID 143547415) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid
PubChem CID143547415
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid
SMILESC#CC/C(Cl)=C\C.C=C(C)C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C16H17NO4.C6H7Cl/c1-9(2)16(20)17-10(3)12(8-15(18)19)13-7-11(21-4)5-6-14(13)17;1-3-5-6(7)4-2/h5-7H,1,8H2,2-4H3,(H,18,19);1,4H,5H2,2H3/b;6-4+
InChIKeyAXADKZSBUYNLMS-DVXCEAISSA-N
XLogP4.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866

Frequently Asked Questions

What is the IUPAC name of (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid?
The IUPAC name of (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid (CID 143547415) is (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid.
What is the SMILES notation for (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid?
The canonical SMILES for (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid is C#CC/C(Cl)=C\C.C=C(C)C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21.
What is the InChIKey of (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid?
The InChIKey is AXADKZSBUYNLMS-DVXCEAISSA-N. The full InChI is InChI=1S/C16H17NO4.C6H7Cl/c1-9(2)16(20)17-10(3)12(8-15(18)19)13-7-11(21-4)5-6-14(13)17;1-3-5-6(7)4-2/h5-7H,1,8H2,2-4H3,(H,18,19);1,4H,5H2,2H3/b;6-4+.
What are the key properties of (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid?
(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid has a molecular weight of 401.89 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid is sourced from PubChem (CID 143547415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).