(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid

C16H18ClNO2 — CID 82269151

IUPAC(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
SMILESCCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21
InChIInChI=1S/C16H18ClNO2/c1-4-7-18-13-9-10(2)8-11(3)15(13)12(16(18)17)5-6-14(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b6-5+
InChIKeySESOKKNRSHOFLR-AATRIKPKSA-N
MW291.78 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid

(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid (PubChem CID 82269151) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
PubChem CID82269151
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
SMILESCCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21
InChIInChI=1S/C16H18ClNO2/c1-4-7-18-13-9-10(2)8-11(3)15(13)12(16(18)17)5-6-14(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b6-5+
InChIKeySESOKKNRSHOFLR-AATRIKPKSA-N
XLogP4.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.42
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-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
CID 82269173
(E)-3-(4,6-dimethyl-2-oxo-1-propyl-3-pyridinyl)prop-2-enoic acid
CID 82525989
2-chloro-1-(2-methoxyethyl)-4,6-dimethylindole-3-carbaldehyde
CID 82269167
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
CID 82269588
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84645158
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497374
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid (CID 82269151) is (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid is CCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21.
What is the InChIKey of (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid?
The InChIKey is SESOKKNRSHOFLR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-4-7-18-13-9-10(2)8-11(3)15(13)12(16(18)17)5-6-14(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid?
(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid has a molecular weight of 291.78 g/mol, XLogP of 4.42, 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-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82269151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).