4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide

C32H31N5O4S — CID 121238320

IUPAC4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCSCC1
InChIInChI=1S/C32H31N5O4S/c38-28(21-36-29(39)25-8-1-2-9-26(25)30(36)40)37(15-11-23-20-34-27-10-4-3-7-24(23)27)32(12-16-42-17-13-32)31(41)35-19-22-6-5-14-33-18-22/h1-10,14,18,20,34H,11-13,15-17,19,21H2,(H,35,41)
InChIKeyAOHKZEHTGKHOID-UHFFFAOYSA-N
MW581.70 g/mol
LogP3.81
Rot. Bonds9

About 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide

4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide (PubChem CID 121238320) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide
PubChem CID121238320
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC Name4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCSCC1
InChIInChI=1S/C32H31N5O4S/c38-28(21-36-29(39)25-8-1-2-9-26(25)30(36)40)37(15-11-23-20-34-27-10-4-3-7-24(23)27)32(12-16-42-17-13-32)31(41)35-19-22-6-5-14-33-18-22/h1-10,14,18,20,34H,11-13,15-17,19,21H2,(H,35,41)
InChIKeyAOHKZEHTGKHOID-UHFFFAOYSA-N
XLogP3.81
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide
CID 121238277
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 71754941
4-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108556
2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 16668009
1-(1H-indol-3-yl)-3-(pyridin-3-ylmethyl)urea
CID 18582261
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
N-[2-(1H-indol-3-yl)ethyl]-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191325
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000113
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087316
N-[2-[acetyl(pyridin-3-ylmethyl)amino]ethyl]-2-(1H-indol-3-yl)acetamide
CID 113055312
2-[2-(1H-indol-3-yl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 109171814

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide?
The IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide (CID 121238320) is 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide.
What is the SMILES notation for 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide?
The canonical SMILES for 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide is O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCSCC1.
What is the InChIKey of 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide?
The InChIKey is AOHKZEHTGKHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S/c38-28(21-36-29(39)25-8-1-2-9-26(25)30(36)40)37(15-11-23-20-34-27-10-4-3-7-24(23)27)32(12-16-42-17-13-32)31(41)35-19-22-6-5-14-33-18-22/h1-10,14,18,20,34H,11-13,15-17,19,21H2,(H,35,41).
What are the key properties of 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide?
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)thiane-4-carboxamide is sourced from PubChem (CID 121238320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).