2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone

C29H31N3O2S — CID 148571959

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2c(ccn2CCN2CCOCC2)c1
InChIInChI=1S/C29H31N3O2S/c30-26-6-5-21(28-2-1-15-35-28)16-23(26)19-27(33)24-17-22-7-8-32(10-9-31-11-13-34-14-12-31)29(22)25(18-24)20-3-4-20/h1-2,5-8,15-18,20H,3-4,9-14,19,30H2
InChIKeyMXAUOZNGZFWOIO-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.59
Rot. Bonds8

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone (PubChem CID 148571959) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone
PubChem CID148571959
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2c(ccn2CCN2CCOCC2)c1
InChIInChI=1S/C29H31N3O2S/c30-26-6-5-21(28-2-1-15-35-28)16-23(26)19-27(33)24-17-22-7-8-32(10-9-31-11-13-34-14-12-31)29(22)25(18-24)20-3-4-20/h1-2,5-8,15-18,20H,3-4,9-14,19,30H2
InChIKeyMXAUOZNGZFWOIO-UHFFFAOYSA-N
XLogP5.59
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone (CID 148571959) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone is Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2c(ccn2CCN2CCOCC2)c1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone?
The InChIKey is MXAUOZNGZFWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c30-26-6-5-21(28-2-1-15-35-28)16-23(26)19-27(33)24-17-22-7-8-32(10-9-31-11-13-34-14-12-31)29(22)25(18-24)20-3-4-20/h1-2,5-8,15-18,20H,3-4,9-14,19,30H2.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone has a molecular weight of 485.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone is sourced from PubChem (CID 148571959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).