tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate

C26H37ClN4O4 — CID 130408319

IUPACtert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate
SMILESCNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37ClN4O4/c1-17-10-11-19-18(22(17)27)15-20(30(19)6)23(33)29-26(12-7-9-21(32)28-5)13-8-14-31(16-26)24(34)35-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyWWZBLWVQEJVZOY-UHFFFAOYSA-N
MW505.06 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 130408319) has the molecular formula C26H37ClN4O4 and a molecular weight of 505.06 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate
PubChem CID130408319
Molecular FormulaC26H37ClN4O4
Molecular Weight505.06 g/mol
Exact Mass504.25
IUPAC Nametert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate
SMILESCNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37ClN4O4/c1-17-10-11-19-18(22(17)27)15-20(30(19)6)23(33)29-26(12-7-9-21(32)28-5)13-8-14-31(16-26)24(34)35-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyWWZBLWVQEJVZOY-UHFFFAOYSA-N
XLogP4.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate
CID 130416896
tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate
CID 126817255
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
CID 145367385
tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 10674524
tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 70883066
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
N-[3-[4-(acetylsulfamoyl)phenyl]oxetan-3-yl]-4-chloro-1,5-dimethylindole-2-carboxamide
CID 161190148
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate (CID 130408319) is tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate is CNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate?
The InChIKey is WWZBLWVQEJVZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O4/c1-17-10-11-19-18(22(17)27)15-20(30(19)6)23(33)29-26(12-7-9-21(32)28-5)13-8-14-31(16-26)24(34)35-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 505.06 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 130408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).