N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide

C29H34N4O5S — CID 10076255

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide
SMILESCCc1cc(Oc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)ccn1
InChIInChI=1S/C29H34N4O5S/c1-8-20-17-21(12-13-30-20)38-25-11-9-10-18-14-24(33(5)26(18)25)28(34)31-22-15-19(29(2,3)4)16-23(27(22)37-6)32-39(7,35)36/h9-17,32H,8H2,1-7H3,(H,31,34)
InChIKeyABJFCKQBQBNCNT-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.86
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide (PubChem CID 10076255) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide
PubChem CID10076255
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide
SMILESCCc1cc(Oc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)ccn1
InChIInChI=1S/C29H34N4O5S/c1-8-20-17-21(12-13-30-20)38-25-11-9-10-18-14-24(33(5)26(18)25)28(34)31-22-15-19(29(2,3)4)16-23(27(22)37-6)32-39(7,35)36/h9-17,32H,8H2,1-7H3,(H,31,34)
InChIKeyABJFCKQBQBNCNT-UHFFFAOYSA-N
XLogP5.86
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide (CID 10076255) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide is CCc1cc(Oc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)ccn1.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide?
The InChIKey is ABJFCKQBQBNCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-8-20-17-21(12-13-30-20)38-25-11-9-10-18-14-24(33(5)26(18)25)28(34)31-22-15-19(29(2,3)4)16-23(27(22)37-6)32-39(7,35)36/h9-17,32H,8H2,1-7H3,(H,31,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(2-ethyl-4-pyridinyl)oxy]-1-methylindole-2-carboxamide is sourced from PubChem (CID 10076255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).