3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide

C20H25N3O4S — CID 31116655

IUPAC3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25N3O4S/c1-11-17-15(9-20(3,4)10-16(17)24)23-18(11)19(25)22-12(2)13-5-7-14(8-6-13)28(21,26)27/h5-8,12,23H,9-10H2,1-4H3,(H,22,25)(H2,21,26,27)/t12-/m0/s1
InChIKeyMNUBUEJTBVUOQR-LBPRGKRZSA-N
MW403.50 g/mol
LogP2.62
Rot. Bonds4

About 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide

3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 31116655) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide
PubChem CID31116655
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25N3O4S/c1-11-17-15(9-20(3,4)10-16(17)24)23-18(11)19(25)22-12(2)13-5-7-14(8-6-13)28(21,26)27/h5-8,12,23H,9-10H2,1-4H3,(H,22,25)(H2,21,26,27)/t12-/m0/s1
InChIKeyMNUBUEJTBVUOQR-LBPRGKRZSA-N
XLogP2.62
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,6,6-trimethyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]hexan-2-yl]-5,7-dihydro-1H-indole-2-carboxamide
CID 156745829
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 24564242
5-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 2594407
N-[1-[(2-hydroxyphenyl)methylamino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170260060
methyl 2-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carbonyl)amino]hexanoate
CID 156745807
1-methyl-N-[1-(4-sulfamoylphenyl)ethyl]cyclopentane-1-carboxamide
CID 78909788
3-methyl-4-oxo-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 55840479
2-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-1,3-dihydroimidazole-4-carboxamide
CID 60668873
N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 24540370
N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 43018595
ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
CID 2517706
N-[(2R)-5-cyclopropyl-1-[methyl-[(1R)-1-phenylethyl]amino]-1-oxopentan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170263399

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide (CID 31116655) is 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide is Cc1c(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide?
The InChIKey is MNUBUEJTBVUOQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-11-17-15(9-20(3,4)10-16(17)24)23-18(11)19(25)22-12(2)13-5-7-14(8-6-13)28(21,26)27/h5-8,12,23H,9-10H2,1-4H3,(H,22,25)(H2,21,26,27)/t12-/m0/s1.
What are the key properties of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 31116655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).