(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid

C16H18ClNO3 — CID 82268884

IUPAC(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCCn1c(Cl)c(/C=C(\C)C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C16H18ClNO3/c1-4-7-18-14-6-5-11(21-3)9-12(14)13(15(18)17)8-10(2)16(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b10-8+
InChIKeyFPDDSDJEEWHDKD-CSKARUKUSA-N
MW307.78 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 82268884) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
PubChem CID82268884
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
SMILESCCCn1c(Cl)c(/C=C(\C)C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C16H18ClNO3/c1-4-7-18-14-6-5-11(21-3)9-12(14)13(15(18)17)8-10(2)16(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b10-8+
InChIKeyFPDDSDJEEWHDKD-CSKARUKUSA-N
XLogP4.20
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 ≤ 54.20
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-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
1-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82268904
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-5-phenylfuran-2-carboxamide
CID 162385719
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 77074701
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 162385722
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid (CID 82268884) is (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid is CCCn1c(Cl)c(/C=C(\C)C(=O)O)c2cc(OC)ccc21.
What is the InChIKey of (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is FPDDSDJEEWHDKD-CSKARUKUSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-4-7-18-14-6-5-11(21-3)9-12(14)13(15(18)17)8-10(2)16(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/b10-8+.
What are the key properties of (E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 307.78 g/mol, XLogP of 4.20, 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-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 82268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).