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

C28H36N4O6S — CID 58608287

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(C(=O)N4CCCC(O)C4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H36N4O6S/c1-28(2,3)18-14-21(25(38-5)22(15-18)30-39(6,36)37)29-26(34)23-13-17-9-7-11-20(24(17)31(23)4)27(35)32-12-8-10-19(33)16-32/h7,9,11,13-15,19,30,33H,8,10,12,16H2,1-6H3,(H,29,34)
InChIKeyCBTHIVDVGHEGGP-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.71
Rot. Bonds6

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide (PubChem CID 58608287) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide
PubChem CID58608287
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(C(=O)N4CCCC(O)C4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H36N4O6S/c1-28(2,3)18-14-21(25(38-5)22(15-18)30-39(6,36)37)29-26(34)23-13-17-9-7-11-20(24(17)31(23)4)27(35)32-12-8-10-19(33)16-32/h7,9,11,13-15,19,30,33H,8,10,12,16H2,1-6H3,(H,29,34)
InChIKeyCBTHIVDVGHEGGP-UHFFFAOYSA-N
XLogP3.71
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.71
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-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
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-[[4-(1-methylazetidine-2-carbonyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190370
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]-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]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11534704
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10394904

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide (CID 58608287) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(C(=O)N4CCCC(O)C4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide?
The InChIKey is CBTHIVDVGHEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-28(2,3)18-14-21(25(38-5)22(15-18)30-39(6,36)37)29-26(34)23-13-17-9-7-11-20(24(17)31(23)4)27(35)32-12-8-10-19(33)16-32/h7,9,11,13-15,19,30,33H,8,10,12,16H2,1-6H3,(H,29,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 3.71, 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-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 58608287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).