N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide

C29H38N6O4S — CID 143195680

IUPACN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CN3CCN(C(=O)C(N)=O)CC3)c2n1C
InChIInChI=1S/C29H38N6O4S/c1-29(2,3)20-15-21(25(39-5)22(16-20)32-40-6)31-27(37)23-14-18-8-7-9-19(24(18)33(23)4)17-34-10-12-35(13-11-34)28(38)26(30)36/h7-9,14-16,32H,10-13,17H2,1-6H3,(H2,30,36)(H,31,37)
InChIKeyPFVZTGLCEMXNBF-UHFFFAOYSA-N
MW566.73 g/mol
LogP3.56
Rot. Bonds7

About N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide (PubChem CID 143195680) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
PubChem CID143195680
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CN3CCN(C(=O)C(N)=O)CC3)c2n1C
InChIInChI=1S/C29H38N6O4S/c1-29(2,3)20-15-21(25(39-5)22(16-20)32-40-6)31-27(37)23-14-18-8-7-9-19(24(18)33(23)4)17-34-10-12-35(13-11-34)28(38)26(30)36/h7-9,14-16,32H,10-13,17H2,1-6H3,(H2,30,36)(H,31,37)
InChIKeyPFVZTGLCEMXNBF-UHFFFAOYSA-N
XLogP3.56
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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
5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
CID 58493963
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-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190417
7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
CID 91154168
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
ethyl 4-[[2-[(5-tert-butyl-2-methoxy-3-pyridinyl)carbamoyl]-1-methylindol-7-yl]methyl]piperazine-1-carboxylate
CID 58608257
N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
CID 143951422
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]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249
[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate
CID 87142181
7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 58608248

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide (CID 143195680) is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CN3CCN(C(=O)C(N)=O)CC3)c2n1C.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide?
The InChIKey is PFVZTGLCEMXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-29(2,3)20-15-21(25(39-5)22(16-20)32-40-6)31-27(37)23-14-18-8-7-9-19(24(18)33(23)4)17-34-10-12-35(13-11-34)28(38)26(30)36/h7-9,14-16,32H,10-13,17H2,1-6H3,(H2,30,36)(H,31,37).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide?
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 143195680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).