(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid

C16H18ClNO3 — CID 82269173

IUPAC(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
SMILESCOCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21
InChIInChI=1S/C16H18ClNO3/c1-10-8-11(2)15-12(4-5-14(19)20)16(17)18(6-7-21-3)13(15)9-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)/b5-4+
InChIKeyWFTPYSNGACYOSV-SNAWJCMRSA-N
MW307.78 g/mol
LogP3.66
Rot. Bonds5

About (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid

(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid (PubChem CID 82269173) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
PubChem CID82269173
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
SMILESCOCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21
InChIInChI=1S/C16H18ClNO3/c1-10-8-11(2)15-12(4-5-14(19)20)16(17)18(6-7-21-3)13(15)9-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)/b5-4+
InChIKeyWFTPYSNGACYOSV-SNAWJCMRSA-N
XLogP3.66
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-4,6-dimethyl-1-propylindol-3-yl)prop-2-enoic acid
CID 82269151
2-chloro-1-(2-methoxyethyl)-4,6-dimethylindole-3-carbaldehyde
CID 82269167
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde
CID 82269607
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
CID 82269588
(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82524768
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
[2-chloro-1-(2-methoxyethyl)-5,6-dimethylindol-3-yl]methanol
CID 82269110
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
CID 82268802
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 43938678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid (CID 82269173) is (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid is COCCn1c(Cl)c(/C=C/C(=O)O)c2c(C)cc(C)cc21.
What is the InChIKey of (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid?
The InChIKey is WFTPYSNGACYOSV-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10-8-11(2)15-12(4-5-14(19)20)16(17)18(6-7-21-3)13(15)9-10/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid?
(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82269173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).