tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane

C46H64Cl2F3N5O7 — CID 158675068

IUPACtert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(CN(CC(F)(F)F)C(=O)c2cc3cc(Cl)ccc3[nH]2)C1.CCCCC1CCCN(C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H27ClF3N3O3.C14H27NO2.C9H6ClNO2.CH4/c1-21(2,3)32-20(31)28-8-4-5-14(11-28)12-29(13-22(24,25)26)19(30)18-10-15-9-16(23)6-7-17(15)27-18;1-5-6-8-12-9-7-10-15(11-12)13(16)17-14(2,3)4;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;/h6-7,9-10,14,27H,4-5,8,11-13H2,1-3H3;12H,5-11H2,1-4H3;1-4,11H,(H,12,13);1H4
InChIKeyIEKJAHTYFBYVNR-UHFFFAOYSA-N
MW926.95 g/mol
LogP12.45
Rot. Bonds8

About tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane

tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane (PubChem CID 158675068) has the molecular formula C46H64Cl2F3N5O7 and a molecular weight of 926.95 g/mol. Its IUPAC name is tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane.

Molecular Properties

Compound Nametert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane
PubChem CID158675068
Molecular FormulaC46H64Cl2F3N5O7
Molecular Weight926.95 g/mol
Exact Mass925.41
IUPAC Nametert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(CN(CC(F)(F)F)C(=O)c2cc3cc(Cl)ccc3[nH]2)C1.CCCCC1CCCN(C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H27ClF3N3O3.C14H27NO2.C9H6ClNO2.CH4/c1-21(2,3)32-20(31)28-8-4-5-14(11-28)12-29(13-22(24,25)26)19(30)18-10-15-9-16(23)6-7-17(15)27-18;1-5-6-8-12-9-7-10-15(11-12)13(16)17-14(2,3)4;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;/h6-7,9-10,14,27H,4-5,8,11-13H2,1-3H3;12H,5-11H2,1-4H3;1-4,11H,(H,12,13);1H4
InChIKeyIEKJAHTYFBYVNR-UHFFFAOYSA-N
XLogP12.45
TPSA148.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.95
LogP ≤ 512.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 3237041
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 3237624
5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylic Acid
CID 1547995
5-chloro-3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 16194100
5-chloro-3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 16001050
5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 166164186
5-chloro-3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 22431021
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 22431024
5-Chloro-3-({ethyl[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 15991746
5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 22431038
5-chloro-3-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431044
5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 122174812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane?
The IUPAC name of tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane (CID 158675068) is tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane.
What is the SMILES notation for tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane?
The canonical SMILES for tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane is C.CC(C)(C)OC(=O)N1CCCC(CN(CC(F)(F)F)C(=O)c2cc3cc(Cl)ccc3[nH]2)C1.CCCCC1CCCN(C(=O)OC(C)(C)C)C1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane?
The InChIKey is IEKJAHTYFBYVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3.C14H27NO2.C9H6ClNO2.CH4/c1-21(2,3)32-20(31)28-8-4-5-14(11-28)12-29(13-22(24,25)26)19(30)18-10-15-9-16(23)6-7-17(15)27-18;1-5-6-8-12-9-7-10-15(11-12)13(16)17-14(2,3)4;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13;/h6-7,9-10,14,27H,4-5,8,11-13H2,1-3H3;12H,5-11H2,1-4H3;1-4,11H,(H,12,13);1H4.
What are the key properties of tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane?
tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane has a molecular weight of 926.95 g/mol, XLogP of 12.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane is sourced from PubChem (CID 158675068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).