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

C22H24N4O4S — CID 130380158

IUPAC5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)cc2c1
InChIInChI=1S/C22H24N4O4S/c1-13(2)14-4-6-16(7-5-14)30-12-20(27)25-26-22(31)24-21(28)19-11-15-10-17(29-3)8-9-18(15)23-19/h4-11,13,23H,12H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyMNCMTXPJAVEIFQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.01
Rot. Bonds6

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

5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (PubChem CID 130380158) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
PubChem CID130380158
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)cc2c1
InChIInChI=1S/C22H24N4O4S/c1-13(2)14-4-6-16(7-5-14)30-12-20(27)25-26-22(31)24-21(28)19-11-15-10-17(29-3)8-9-18(15)23-19/h4-11,13,23H,12H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyMNCMTXPJAVEIFQ-UHFFFAOYSA-N
XLogP3.01
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (CID 130380158) is 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)cc2c1.
What is the InChIKey of 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The InChIKey is MNCMTXPJAVEIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(2)14-4-6-16(7-5-14)30-12-20(27)25-26-22(31)24-21(28)19-11-15-10-17(29-3)8-9-18(15)23-19/h4-11,13,23H,12H2,1-3H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130380158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).