4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

C22H21Cl2N3O5S — CID 155545662

IUPAC4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)NS(C)(=O)=O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C22H21Cl2N3O5S/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-32-12-22)14-5-3-13(4-6-14)9-19(28)26-33(2,30)31/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCGKBIUCBZXMQCY-UHFFFAOYSA-N
MW510.40 g/mol
LogP2.76
Rot. Bonds6

About 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 155545662) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
PubChem CID155545662
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC Name4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(CC(=O)NS(C)(=O)=O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C22H21Cl2N3O5S/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-32-12-22)14-5-3-13(4-6-14)9-19(28)26-33(2,30)31/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCGKBIUCBZXMQCY-UHFFFAOYSA-N
XLogP2.76
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (CID 155545662) is 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc(CC(=O)NS(C)(=O)=O)cc3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is CGKBIUCBZXMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-32-12-22)14-5-3-13(4-6-14)9-19(28)26-33(2,30)31/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 510.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-[4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155545662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).