2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide

C18H15IN2O — CID 175883494

IUPAC2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(ccn2Cc2cccc(I)c2)c1
InChIInChI=1S/C18H15IN2O/c1-12(18(20)22)14-5-6-17-15(10-14)7-8-21(17)11-13-3-2-4-16(19)9-13/h2-10H,1,11H2,(H2,20,22)
InChIKeyIDUWAOCHKXDFDI-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.79
Rot. Bonds4

About 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide

2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide (PubChem CID 175883494) has the molecular formula C18H15IN2O and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide
PubChem CID175883494
Molecular FormulaC18H15IN2O
Molecular Weight402.24 g/mol
Exact Mass402.02
IUPAC Name2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(ccn2Cc2cccc(I)c2)c1
InChIInChI=1S/C18H15IN2O/c1-12(18(20)22)14-5-6-17-15(10-14)7-8-21(17)11-13-3-2-4-16(19)9-13/h2-10H,1,11H2,(H2,20,22)
InChIKeyIDUWAOCHKXDFDI-UHFFFAOYSA-N
XLogP3.79
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-iodophenyl)methyl]indol-5-amine
CID 156881409
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide
CID 175883493
1-benzyl-N'-hydroxyindole-5-carboximidamide
CID 107920718
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-benzyl-N-methylsulfonylindole-5-carboxamide
CID 171343054
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide (CID 175883494) is 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide is C=C(C(N)=O)c1ccc2c(ccn2Cc2cccc(I)c2)c1.
What is the InChIKey of 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide?
The InChIKey is IDUWAOCHKXDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O/c1-12(18(20)22)14-5-6-17-15(10-14)7-8-21(17)11-13-3-2-4-16(19)9-13/h2-10H,1,11H2,(H2,20,22).
What are the key properties of 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide?
2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide has a molecular weight of 402.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 175883494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).