(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C28H22N2O4S — CID 4077430

IUPAC(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1
InChIInChI=1S/C28H22N2O4S/c31-25(22-11-5-8-18-7-1-2-9-20(18)22)17-34-28(33)24(30-27(32)26-13-6-14-35-26)15-19-16-29-23-12-4-3-10-21(19)23/h1-14,16,24,29H,15,17H2,(H,30,32)
InChIKeyAMVHMRXNYXBAJD-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.15
Rot. Bonds8

About (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 4077430) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID4077430
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1
InChIInChI=1S/C28H22N2O4S/c31-25(22-11-5-8-18-7-1-2-9-20(18)22)17-34-28(33)24(30-27(32)26-13-6-14-35-26)15-19-16-29-23-12-4-3-10-21(19)23/h1-14,16,24,29H,15,17H2,(H,30,32)
InChIKeyAMVHMRXNYXBAJD-UHFFFAOYSA-N
XLogP5.15
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 4077430) is (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is AMVHMRXNYXBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/c31-25(22-11-5-8-18-7-1-2-9-20(18)22)17-34-28(33)24(30-27(32)26-13-6-14-35-26)15-19-16-29-23-12-4-3-10-21(19)23/h1-14,16,24,29H,15,17H2,(H,30,32).
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
(2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 482.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4077430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).