(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid

C20H16ClNO3 — CID 162409789

IUPAC(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid
SMILESCc1c(C=O)n(C/C(=C\c2ccc(Cl)cc2)C(=O)O)c2ccccc12
InChIInChI=1S/C20H16ClNO3/c1-13-17-4-2-3-5-18(17)22(19(13)12-23)11-15(20(24)25)10-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,24,25)/b15-10+
InChIKeyDWSMPWFBTVQQNR-XNTDXEJSSA-N
MW353.81 g/mol
LogP4.58
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid

(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid (PubChem CID 162409789) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid
PubChem CID162409789
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid
SMILESCc1c(C=O)n(C/C(=C\c2ccc(Cl)cc2)C(=O)O)c2ccccc12
InChIInChI=1S/C20H16ClNO3/c1-13-17-4-2-3-5-18(17)22(19(13)12-23)11-15(20(24)25)10-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,24,25)/b15-10+
InChIKeyDWSMPWFBTVQQNR-XNTDXEJSSA-N
XLogP4.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid (CID 162409789) is (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid is Cc1c(C=O)n(C/C(=C\c2ccc(Cl)cc2)C(=O)O)c2ccccc12.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid?
The InChIKey is DWSMPWFBTVQQNR-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-13-17-4-2-3-5-18(17)22(19(13)12-23)11-15(20(24)25)10-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,24,25)/b15-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid?
(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid has a molecular weight of 353.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 162409789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).