(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid

C16H18ClNO2 — CID 82268377

IUPAC(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCCCn1c(Cl)c(/C=C(\C)C(=O)O)c2ccccc21
InChIInChI=1S/C16H18ClNO2/c1-3-4-9-18-14-8-6-5-7-12(14)13(15(18)17)10-11(2)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b11-10+
InChIKeyVOUMEETZWOBCNG-ZHACJKMWSA-N
MW291.78 g/mol
LogP4.58
Rot. Bonds5

About (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 82268377) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
PubChem CID82268377
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCCCn1c(Cl)c(/C=C(\C)C(=O)O)c2ccccc21
InChIInChI=1S/C16H18ClNO2/c1-3-4-9-18-14-8-6-5-7-12(14)13(15(18)17)10-11(2)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b11-10+
InChIKeyVOUMEETZWOBCNG-ZHACJKMWSA-N
XLogP4.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
benzene;9-octylcarbazole
CID 175067369
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
1-butyl-2,6-dichloroindole-3-carbaldehyde
CID 82269726
N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 6064515
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid (CID 82268377) is (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid is CCCCn1c(Cl)c(/C=C(\C)C(=O)O)c2ccccc21.
What is the InChIKey of (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is VOUMEETZWOBCNG-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-3-4-9-18-14-8-6-5-7-12(14)13(15(18)17)10-11(2)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b11-10+.
What are the key properties of (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 291.78 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 82268377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).