tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate

C29H32ClFN4O3 — CID 164517649

IUPACtert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CCC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-28(2,3)38-27(37)33-13-9-20(10-14-33)35-23-8-5-18(30)15-22(23)32-25(35)17-34-24-16-19(31)6-7-21(24)29(26(34)36)11-4-12-29/h5-8,15-16,20H,4,9-14,17H2,1-3H3
InChIKeyNOHPOPYAVYWHFV-UHFFFAOYSA-N
MW539.05 g/mol
LogP6.37
Rot. Bonds3

About tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 164517649) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID164517649
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Nametert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CCC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-28(2,3)38-27(37)33-13-9-20(10-14-33)35-23-8-5-18(30)15-22(23)32-25(35)17-34-24-16-19(31)6-7-21(24)29(26(34)36)11-4-12-29/h5-8,15-16,20H,4,9-14,17H2,1-3H3
InChIKeyNOHPOPYAVYWHFV-UHFFFAOYSA-N
XLogP6.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517653
1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
CID 142609079
1'-[(5-chloro-1-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155165050
tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131619
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 1'-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131535
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
6'-fluoro-1'-[[5-fluoro-1-[3-(2-methylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146592967
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146592956
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate (CID 164517649) is tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CCC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NOHPOPYAVYWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-28(2,3)38-27(37)33-13-9-20(10-14-33)35-23-8-5-18(30)15-22(23)32-25(35)17-34-24-16-19(31)6-7-21(24)29(26(34)36)11-4-12-29/h5-8,15-16,20H,4,9-14,17H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 539.05 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164517649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).