tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane

C46H69N5O7 — CID 158111456

IUPACtert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane
SMILESC.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H31N3O3.C14H27NO2.C9H7NO2.CH4/c1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h6-9,14,16,23H,5,10-13,15H2,1-4H3;12H,5-11H2,1-4H3;1-5,10H,(H,11,12);1H4
InChIKeyFQMHCTBGPLMLIS-UHFFFAOYSA-N
MW804.09 g/mol
LogP10.60
Rot. Bonds8

About tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane

tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane (PubChem CID 158111456) has the molecular formula C46H69N5O7 and a molecular weight of 804.09 g/mol. Its IUPAC name is tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane.

Molecular Properties

Compound Nametert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane
PubChem CID158111456
Molecular FormulaC46H69N5O7
Molecular Weight804.09 g/mol
Exact Mass803.52
IUPAC Nametert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane
SMILESC.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H31N3O3.C14H27NO2.C9H7NO2.CH4/c1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h6-9,14,16,23H,5,10-13,15H2,1-4H3;12H,5-11H2,1-4H3;1-5,10H,(H,11,12);1H4
InChIKeyFQMHCTBGPLMLIS-UHFFFAOYSA-N
XLogP10.60
TPSA148.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.09
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane with MolForge

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Related Compounds

1-(7-acetamido-5,8-dioxo-2-quinolyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 5743014
methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
3,3'-(phenylmethylene)bis(1H-indole-2-carboxylic acid)
CID 2966039
3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 16195518
N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2R)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44340189
(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355
methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 44626582
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54586606
5-[[2-[[3-Cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452104
5-[[2-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453934
5-[[1-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane?
The IUPAC name of tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane (CID 158111456) is tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane.
What is the SMILES notation for tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane?
The canonical SMILES for tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane is C.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane?
The InChIKey is FQMHCTBGPLMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C14H27NO2.C9H7NO2.CH4/c1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h6-9,14,16,23H,5,10-13,15H2,1-4H3;12H,5-11H2,1-4H3;1-5,10H,(H,11,12);1H4.
What are the key properties of tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane?
tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane has a molecular weight of 804.09 g/mol, XLogP of 10.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane is sourced from PubChem (CID 158111456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).