(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid

C17H20ClNO2 — CID 82269647

IUPAC(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)n(CC(C)C)c2cc(C)ccc12)C(=O)O
InChIInChI=1S/C17H20ClNO2/c1-10(2)9-19-15-7-11(3)5-6-13(15)14(16(19)18)8-12(4)17(20)21/h5-8,10H,9H2,1-4H3,(H,20,21)/b12-8+
InChIKeyROJIAEBXTLVCFL-XYOKQWHBSA-N
MW305.81 g/mol
LogP4.75
Rot. Bonds4

About (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid

(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 82269647) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid
PubChem CID82269647
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)n(CC(C)C)c2cc(C)ccc12)C(=O)O
InChIInChI=1S/C17H20ClNO2/c1-10(2)9-19-15-7-11(3)5-6-13(15)14(16(19)18)8-12(4)17(20)21/h5-8,10H,9H2,1-4H3,(H,20,21)/b12-8+
InChIKeyROJIAEBXTLVCFL-XYOKQWHBSA-N
XLogP4.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.75
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

2,7-dimethyl-9-(2-methylpropyl)carbazole
CID 130182520
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
CID 82269567
1-(1-benzyl-2-chloro-6-methylindol-3-yl)ethanone
CID 82269669
7-methyl-1-(2-methylpropyl)quinolin-4-one
CID 67473379
2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
CID 82268787
1-[2,6-dichloro-7-methyl-1-(2-methylpropyl)indol-3-yl]ethanone
CID 82269459
(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269277
(1-butyl-2-chloro-6-methylindol-3-yl)methanol
CID 82269650
[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 165416489
(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-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid (CID 82269647) is (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)n(CC(C)C)c2cc(C)ccc12)C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is ROJIAEBXTLVCFL-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-10(2)9-19-15-7-11(3)5-6-13(15)14(16(19)18)8-12(4)17(20)21/h5-8,10H,9H2,1-4H3,(H,20,21)/b12-8+.
What are the key properties of (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 305.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-methyl-1-(2-methylpropyl)indol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 82269647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).