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

C29H33N3O5S — CID 58608271

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(OCc4ccccc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H33N3O5S/c1-29(2,3)21-16-22(27(36-5)23(17-21)31-38(6,34)35)30-28(33)24-15-20-13-10-14-25(26(20)32(24)4)37-18-19-11-8-7-9-12-19/h7-17,31H,18H2,1-6H3,(H,30,33)
InChIKeyJFHFDLGHAGNDHL-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.69
Rot. Bonds8

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide (PubChem CID 58608271) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
PubChem CID58608271
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(OCc4ccccc4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H33N3O5S/c1-29(2,3)21-16-22(27(36-5)23(17-21)31-38(6,34)35)30-28(33)24-15-20-13-10-14-25(26(20)32(24)4)37-18-19-11-8-7-9-12-19/h7-17,31H,18H2,1-6H3,(H,30,33)
InChIKeyJFHFDLGHAGNDHL-UHFFFAOYSA-N
XLogP5.69
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 11949922
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
CID 67217582
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 23540350
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
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249
methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
CID 58608295
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]-1-methyl-7-[[4-(1-methylazetidine-2-carbonyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190370

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide (CID 58608271) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(OCc4ccccc4)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-phenylmethoxyindole-2-carboxamide?
The InChIKey is JFHFDLGHAGNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-29(2,3)21-16-22(27(36-5)23(17-21)31-38(6,34)35)30-28(33)24-15-20-13-10-14-25(26(20)32(24)4)37-18-19-11-8-7-9-12-19/h7-17,31H,18H2,1-6H3,(H,30,33).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide is sourced from PubChem (CID 58608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).