N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide

C28H31N5O5S — CID 10392776

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4cccnc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H31N5O5S/c1-28(2,3)19-14-21(25(38-5)22(15-19)32-39(6,36)37)31-27(35)23-13-17-9-7-11-20(24(17)33(23)4)30-26(34)18-10-8-12-29-16-18/h7-16,32H,1-6H3,(H,30,34)(H,31,35)
InChIKeyXCEXIZOIMNVVBK-UHFFFAOYSA-N
MW549.65 g/mol
LogP4.76
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide (PubChem CID 10392776) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide
PubChem CID10392776
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(NC(=O)c4cccnc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H31N5O5S/c1-28(2,3)19-14-21(25(38-5)22(15-19)32-39(6,36)37)31-27(35)23-13-17-9-7-11-20(24(17)33(23)4)30-26(34)18-10-8-12-29-16-18/h7-16,32H,1-6H3,(H,30,34)(H,31,35)
InChIKeyXCEXIZOIMNVVBK-UHFFFAOYSA-N
XLogP4.76
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
CID 10257839
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methylindole-3-carboxamide
CID 73437677
N-(2-methoxy-5-methylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 7162337
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
CID 10393399
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylmethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 10483965
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(cyclopropylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 23643459
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 44427454
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(2-morpholin-4-ylethylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
CID 44427456
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[6-(2-methoxyethylamino)pyridine-3-carbonyl]amino]-1-methylindole-2-carboxamide
CID 44427458
N-(5-tert-butyl-2-methoxyphenyl)-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 4228342
N-(2-methoxyphenyl)-2-{3-[4-morpholinyl(oxo)acetyl]-1H-indol-1-yl}acetamide
CID 2229262
N-(2-methoxyphenyl)-2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamide
CID 4085918

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide (CID 10392776) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(NC(=O)c4cccnc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide?
The InChIKey is XCEXIZOIMNVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-28(2,3)19-14-21(25(38-5)22(15-19)32-39(6,36)37)31-27(35)23-13-17-9-7-11-20(24(17)33(23)4)30-26(34)18-10-8-12-29-16-18/h7-16,32H,1-6H3,(H,30,34)(H,31,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 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]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide is sourced from PubChem (CID 10392776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).