methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate

C29H38N4O6S — CID 58608295

IUPACmethyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)C1
InChIInChI=1S/C29H38N4O6S/c1-29(2,3)21-14-22(26(38-5)23(15-21)31-40(7,36)37)30-27(34)24-13-18-9-8-10-19(25(18)32(24)4)16-33-12-11-20(17-33)28(35)39-6/h8-10,13-15,20,31H,11-12,16-17H2,1-7H3,(H,30,34)
InChIKeyQYHVOMALFFZYNJ-UHFFFAOYSA-N
MW570.71 g/mol
LogP4.10
Rot. Bonds8

About methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate

methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 58608295) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID58608295
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Namemethyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)C1
InChIInChI=1S/C29H38N4O6S/c1-29(2,3)21-14-22(26(38-5)23(15-21)31-40(7,36)37)30-27(34)24-13-18-9-8-10-19(25(18)32(24)4)16-33-12-11-20(17-33)28(35)39-6/h8-10,13-15,20,31H,11-12,16-17H2,1-7H3,(H,30,34)
InChIKeyQYHVOMALFFZYNJ-UHFFFAOYSA-N
XLogP4.10
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[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-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190417
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
CID 58608283
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-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
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-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 58608248
N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide
CID 58493950
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate (CID 58608295) is methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)n(C)c23)C1.
What is the InChIKey of methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is QYHVOMALFFZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-29(2,3)21-14-22(26(38-5)23(15-21)31-40(7,36)37)30-27(34)24-13-18-9-8-10-19(25(18)32(24)4)16-33-12-11-20(17-33)28(35)39-6/h8-10,13-15,20,31H,11-12,16-17H2,1-7H3,(H,30,34).
What are the key properties of methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate?
methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 570.71 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 58608295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).