tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate

C35H43ClN4O4S — CID 178117320

IUPACtert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2
InChIInChI=1S/C35H43ClN4O4S/c1-34(2,3)44-33(42)39-13-11-35(12-14-39)18-25(19-35)32(41)38-20-24-7-8-27-28(22-5-4-6-23(17-22)31(37)45)21-40(30(27)29(24)36)26-9-15-43-16-10-26/h4-8,17,21,25-26H,9-16,18-20H2,1-3H3,(H2,37,45)(H,38,41)
InChIKeyHPWNJLRTGCCQKT-UHFFFAOYSA-N
MW651.27 g/mol
LogP6.99
Rot. Bonds6

About tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178117320) has the molecular formula C35H43ClN4O4S and a molecular weight of 651.27 g/mol. Its IUPAC name is tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178117320
Molecular FormulaC35H43ClN4O4S
Molecular Weight651.27 g/mol
Exact Mass650.27
IUPAC Nametert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2
InChIInChI=1S/C35H43ClN4O4S/c1-34(2,3)44-33(42)39-13-11-35(12-14-39)18-25(19-35)32(41)38-20-24-7-8-27-28(22-5-4-6-23(17-22)31(37)45)21-40(30(27)29(24)36)26-9-15-43-16-10-26/h4-8,17,21,25-26H,9-16,18-20H2,1-3H3,(H2,37,45)(H,38,41)
InChIKeyHPWNJLRTGCCQKT-UHFFFAOYSA-N
XLogP6.99
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.27
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide
CID 178117179
tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 178117158
tert-butyl 6-methyl-2-azaspiro[3.3]heptane-2-carboxylate;N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]formamide;ethane
CID 178117223
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
CID 166629568
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
CID 138630507
3-[6-[[(3-nitrothiophen-2-yl)amino]methyl]-1-(oxan-4-yl)indol-3-yl]benzenecarbothioamide
CID 178117192
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
tert-butyl 3-morpholin-4-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 169144108
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
CID 145401487
3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide
CID 138630391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 178117320) is tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2.
What is the InChIKey of tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HPWNJLRTGCCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O4S/c1-34(2,3)44-33(42)39-13-11-35(12-14-39)18-25(19-35)32(41)38-20-24-7-8-27-28(22-5-4-6-23(17-22)31(37)45)21-40(30(27)29(24)36)26-9-15-43-16-10-26/h4-8,17,21,25-26H,9-16,18-20H2,1-3H3,(H2,37,45)(H,38,41).
What are the key properties of tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 651.27 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).