tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate

C23H31N3O4 — CID 163728867

IUPACtert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate
SMILESCc1ccc2[nH]c(C(=O)N[C@H]3CCC4(CC4O)C[C@H]3NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C23H31N3O4/c1-13-5-6-15-14(9-13)10-17(24-15)20(28)25-16-7-8-23(12-19(23)27)11-18(16)26-21(29)30-22(2,3)4/h5-6,9-10,16,18-19,24,27H,7-8,11-12H2,1-4H3,(H,25,28)(H,26,29)/t16-,18+,19?,23?/m0/s1
InChIKeyKXWUCRWBUYZGTJ-HKSWWJSNSA-N
MW413.52 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate

tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate (PubChem CID 163728867) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate
PubChem CID163728867
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate
SMILESCc1ccc2[nH]c(C(=O)N[C@H]3CCC4(CC4O)C[C@H]3NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C23H31N3O4/c1-13-5-6-15-14(9-13)10-17(24-15)20(28)25-16-7-8-23(12-19(23)27)11-18(16)26-21(29)30-22(2,3)4/h5-6,9-10,16,18-19,24,27H,7-8,11-12H2,1-4H3,(H,25,28)(H,26,29)/t16-,18+,19?,23?/m0/s1
InChIKeyKXWUCRWBUYZGTJ-HKSWWJSNSA-N
XLogP3.40
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-methyl-1H-indole-2-carboxamide
CID 11897305
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 59677041
5-methyl-N-(1-methylpyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 47375273
tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 66785253
N-[(3S,4R)-3-hydroxyoxan-4-yl]-5-methoxy-1H-indole-2-carboxamide
CID 91762188
tert-butyl (3R,4R)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-[(5-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 142197863
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
N-(4-hydroxycyclohexyl)-6-methyl-1H-indole-2-carboxamide
CID 110885323
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
5-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide
CID 176993985
tert-butyl N-[2-(5-methyl-1H-indol-3-yl)cyclopentyl]carbamate
CID 3468630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate (CID 163728867) is tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate is Cc1ccc2[nH]c(C(=O)N[C@H]3CCC4(CC4O)C[C@H]3NC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate?
The InChIKey is KXWUCRWBUYZGTJ-HKSWWJSNSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-13-5-6-15-14(9-13)10-17(24-15)20(28)25-16-7-8-23(12-19(23)27)11-18(16)26-21(29)30-22(2,3)4/h5-6,9-10,16,18-19,24,27H,7-8,11-12H2,1-4H3,(H,25,28)(H,26,29)/t16-,18+,19?,23?/m0/s1.
What are the key properties of tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate?
tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate is sourced from PubChem (CID 163728867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).