N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide

C28H36N6O6S — CID 58608249

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(C(=O)N4CCN(C(N)=O)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H36N6O6S/c1-28(2,3)18-15-20(24(40-5)21(16-18)31-41(6,38)39)30-25(35)22-14-17-8-7-9-19(23(17)32(22)4)26(36)33-10-12-34(13-11-33)27(29)37/h7-9,14-16,31H,10-13H2,1-6H3,(H2,29,37)(H,30,35)
InChIKeySYUOVSKEGRHLFW-UHFFFAOYSA-N
MW584.70 g/mol
LogP2.94
Rot. Bonds6

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide (PubChem CID 58608249) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
PubChem CID58608249
Molecular FormulaC28H36N6O6S
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(C(=O)N4CCN(C(N)=O)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H36N6O6S/c1-28(2,3)18-15-20(24(40-5)21(16-18)31-41(6,38)39)30-25(35)22-14-17-8-7-9-19(23(17)32(22)4)26(36)33-10-12-34(13-11-33)27(29)37/h7-9,14-16,31H,10-13H2,1-6H3,(H2,29,37)(H,30,35)
InChIKeySYUOVSKEGRHLFW-UHFFFAOYSA-N
XLogP2.94
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 58608248
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608287
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
CID 58608283
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(1-methylazetidine-2-carbonyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190370
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190417
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
CID 58493941
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
CID 58608295
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 11949922

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide (CID 58608249) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(C(=O)N4CCN(C(N)=O)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide?
The InChIKey is SYUOVSKEGRHLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-28(2,3)18-15-20(24(40-5)21(16-18)31-41(6,38)39)30-25(35)22-14-17-8-7-9-19(23(17)32(22)4)26(36)33-10-12-34(13-11-33)27(29)37/h7-9,14-16,31H,10-13H2,1-6H3,(H2,29,37)(H,30,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 2.94, 6 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]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 58608249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).