2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C22H17N3O2S — CID 88883723

IUPAC2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C22H17N3O2S/c1-14(21(27)25-22-23-9-10-28-22)20(15-5-3-2-4-6-15)16-7-8-19-18(11-16)17(13-26)12-24-19/h2-13,20,24H,1H2,(H,23,25,27)
InChIKeyMFZBBSSBYRHVIP-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.76
Rot. Bonds6

About 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 88883723) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID88883723
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C22H17N3O2S/c1-14(21(27)25-22-23-9-10-28-22)20(15-5-3-2-4-6-15)16-7-8-19-18(11-16)17(13-26)12-24-19/h2-13,20,24H,1H2,(H,23,25,27)
InChIKeyMFZBBSSBYRHVIP-UHFFFAOYSA-N
XLogP4.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 88883723) is 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is C=C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1.
What is the InChIKey of 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is MFZBBSSBYRHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-14(21(27)25-22-23-9-10-28-22)20(15-5-3-2-4-6-15)16-7-8-19-18(11-16)17(13-26)12-24-19/h2-13,20,24H,1H2,(H,23,25,27).
What are the key properties of 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formyl-1H-indol-5-yl)-phenylmethyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 88883723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).