N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide

C29H34N6O5S — CID 10393399

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
SMILESCNc1ccc(C(=O)Nc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)cn1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)19-14-21(26(40-6)22(15-19)34-41(7,38)39)33-28(37)23-13-17-9-8-10-20(25(17)35(23)5)32-27(36)18-11-12-24(30-4)31-16-18/h8-16,34H,1-7H3,(H,30,31)(H,32,36)(H,33,37)
InChIKeyLULZFMGONJPDIT-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.80
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide (PubChem CID 10393399) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
PubChem CID10393399
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
SMILESCNc1ccc(C(=O)Nc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)cn1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)19-14-21(26(40-6)22(15-19)34-41(7,38)39)33-28(37)23-13-17-9-8-10-20(25(17)35(23)5)32-27(36)18-11-12-24(30-4)31-16-18/h8-16,34H,1-7H3,(H,30,31)(H,32,36)(H,33,37)
InChIKeyLULZFMGONJPDIT-UHFFFAOYSA-N
XLogP4.80
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 44427453
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-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-(pyridine-3-carbonylamino)indole-2-carboxamide
CID 10392776
N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]-6-(methylamino)pyridine-3-carboxamide
CID 44427451
US8569316, III-22
CID 46873323
US8569316, III-38
CID 46873427
US8569316, III-21
CID 68032966
US8569316, III-39
CID 68032977

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide (CID 10393399) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide is CNc1ccc(C(=O)Nc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)cn1.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide?
The InChIKey is LULZFMGONJPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-29(2,3)19-14-21(26(40-6)22(15-19)34-41(7,38)39)33-28(37)23-13-17-9-8-10-20(25(17)35(23)5)32-27(36)18-11-12-24(30-4)31-16-18/h8-16,34H,1-7H3,(H,30,31)(H,32,36)(H,33,37).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(methylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide is sourced from PubChem (CID 10393399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).