5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide

C21H21ClN4O3S — CID 130380166

IUPAC5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-12(2)13-3-6-16(7-4-13)29-11-19(27)25-26-21(30)24-20(28)18-10-14-9-15(22)5-8-17(14)23-18/h3-10,12,23H,11H2,1-2H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPNVLEYMDBROZTK-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.66
Rot. Bonds5

About 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide

5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (PubChem CID 130380166) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
PubChem CID130380166
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-12(2)13-3-6-16(7-4-13)29-11-19(27)25-26-21(30)24-20(28)18-10-14-9-15(22)5-8-17(14)23-18/h3-10,12,23H,11H2,1-2H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPNVLEYMDBROZTK-UHFFFAOYSA-N
XLogP3.66
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (CID 130380166) is 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The InChIKey is PNVLEYMDBROZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-12(2)13-3-6-16(7-4-13)29-11-19(27)25-26-21(30)24-20(28)18-10-14-9-15(22)5-8-17(14)23-18/h3-10,12,23H,11H2,1-2H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130380166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).