methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate

C21H18ClNO3 — CID 134837719

IUPACmethyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C21H18ClNO3/c1-14-18-8-3-4-9-19(18)23(20(14)13-24)12-16(21(25)26-2)10-15-6-5-7-17(22)11-15/h3-11,13H,12H2,1-2H3/b16-10+
InChIKeyRZEQPAUVUCCNSY-MHWRWJLKSA-N
MW367.83 g/mol
LogP4.67
Rot. Bonds5

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

methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate (PubChem CID 134837719) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate
PubChem CID134837719
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namemethyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1)Cn1c(C=O)c(C)c2ccccc21
InChIInChI=1S/C21H18ClNO3/c1-14-18-8-3-4-9-19(18)23(20(14)13-24)12-16(21(25)26-2)10-15-6-5-7-17(22)11-15/h3-11,13H,12H2,1-2H3/b16-10+
InChIKeyRZEQPAUVUCCNSY-MHWRWJLKSA-N
XLogP4.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-3-(4-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoic acid
CID 162409789
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
N-(3-chlorophenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 15991917
methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
CID 42625123
N-(2,5-dichlorophenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 4201665
methyl 2-(4-methyl-2-oxoquinolin-1-yl)acetate
CID 39767914
1-(3-chlorophenyl)-3-[[2-(9-oxoacridin-10-yl)acetyl]amino]urea
CID 133064039
methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate
CID 73350893
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate (CID 134837719) is methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate is COC(=O)/C(=C/c1cccc(Cl)c1)Cn1c(C=O)c(C)c2ccccc21.
What is the InChIKey of methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate?
The InChIKey is RZEQPAUVUCCNSY-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14-18-8-3-4-9-19(18)23(20(14)13-24)12-16(21(25)26-2)10-15-6-5-7-17(22)11-15/h3-11,13H,12H2,1-2H3/b16-10+.
What are the key properties of methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate?
methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate has a molecular weight of 367.83 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-chlorophenyl)-2-[(2-formyl-3-methylindol-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 134837719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).