tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate

C23H33N3O3S — CID 10741349

IUPACtert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
SMILESCCC(CCCCNC(=O)c1cc2cc(C(N)=S)ccc2[nH]1)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O3S/c1-5-15(12-20(27)29-23(2,3)4)8-6-7-11-25-22(28)19-14-17-13-16(21(24)30)9-10-18(17)26-19/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H2,24,30)(H,25,28)
InChIKeyGYKVREVNXLFEPL-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.46
Rot. Bonds10

About tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate

tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate (PubChem CID 10741349) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate.

Molecular Properties

Compound Nametert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
PubChem CID10741349
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
SMILESCCC(CCCCNC(=O)c1cc2cc(C(N)=S)ccc2[nH]1)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O3S/c1-5-15(12-20(27)29-23(2,3)4)8-6-7-11-25-22(28)19-14-17-13-16(21(24)30)9-10-18(17)26-19/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H2,24,30)(H,25,28)
InChIKeyGYKVREVNXLFEPL-UHFFFAOYSA-N
XLogP4.46
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
CID 22953222
ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
CID 10811487
tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 10574395
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
CID 23228296
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
CID 10805139
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate?
The IUPAC name of tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate (CID 10741349) is tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate.
What is the SMILES notation for tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate?
The canonical SMILES for tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate is CCC(CCCCNC(=O)c1cc2cc(C(N)=S)ccc2[nH]1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate?
The InChIKey is GYKVREVNXLFEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-5-15(12-20(27)29-23(2,3)4)8-6-7-11-25-22(28)19-14-17-13-16(21(24)30)9-10-18(17)26-19/h9-10,13-15,26H,5-8,11-12H2,1-4H3,(H2,24,30)(H,25,28).
What are the key properties of tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate?
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate has a molecular weight of 431.60 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate is sourced from PubChem (CID 10741349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).