N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide

C32H26F3N5O3S — CID 175373708

IUPACN-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)o2)c1.C=CC(=O)Nc1ccc2c(ccn2Cc2cscn2)c1
InChIInChI=1S/C17H13F3N2O2.C15H13N3OS/c1-2-16(23)21-12-3-5-14-11(9-12)7-8-22(14)10-13-4-6-15(24-13)17(18,19)20;1-2-15(19)17-12-3-4-14-11(7-12)5-6-18(14)8-13-9-20-10-16-13/h2-9H,1,10H2,(H,21,23);2-7,9-10H,1,8H2,(H,17,19)
InChIKeyIKEJEEDSWZAKKL-UHFFFAOYSA-N
MW617.65 g/mol
LogP7.70
Rot. Bonds8

About N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide

N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide (PubChem CID 175373708) has the molecular formula C32H26F3N5O3S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide
PubChem CID175373708
Molecular FormulaC32H26F3N5O3S
Molecular Weight617.65 g/mol
Exact Mass617.17
IUPAC NameN-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)o2)c1.C=CC(=O)Nc1ccc2c(ccn2Cc2cscn2)c1
InChIInChI=1S/C17H13F3N2O2.C15H13N3OS/c1-2-16(23)21-12-3-5-14-11(9-12)7-8-22(14)10-13-4-6-15(24-13)17(18,19)20;1-2-15(19)17-12-3-4-14-11(7-12)5-6-18(14)8-13-9-20-10-16-13/h2-9H,1,10H2,(H,21,23);2-7,9-10H,1,8H2,(H,17,19)
InChIKeyIKEJEEDSWZAKKL-UHFFFAOYSA-N
XLogP7.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide (CID 175373708) is N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)o2)c1.C=CC(=O)Nc1ccc2c(ccn2Cc2cscn2)c1.
What is the InChIKey of N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide?
The InChIKey is IKEJEEDSWZAKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2.C15H13N3OS/c1-2-16(23)21-12-3-5-14-11(9-12)7-8-22(14)10-13-4-6-15(24-13)17(18,19)20;1-2-15(19)17-12-3-4-14-11(7-12)5-6-18(14)8-13-9-20-10-16-13/h2-9H,1,10H2,(H,21,23);2-7,9-10H,1,8H2,(H,17,19).
What are the key properties of N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide?
N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide has a molecular weight of 617.65 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]prop-2-enamide;N-[1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 175373708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).