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

C28H30ClFN4O3 — CID 164517653

IUPACtert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H30ClFN4O3/c1-27(2,3)37-26(36)32-12-8-19(9-13-32)34-22-7-4-17(29)14-21(22)31-24(34)16-33-23-15-18(30)5-6-20(23)28(10-11-28)25(33)35/h4-7,14-15,19H,8-13,16H2,1-3H3
InChIKeyABBUFAHUPLLQSZ-UHFFFAOYSA-N
MW525.02 g/mol
LogP5.98
Rot. Bonds3

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

tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 164517653) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-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[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID164517653
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Nametert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H30ClFN4O3/c1-27(2,3)37-26(36)32-12-8-19(9-13-32)34-22-7-4-17(29)14-21(22)31-24(34)16-33-23-15-18(30)5-6-20(23)28(10-11-28)25(33)35/h4-7,14-15,19H,8-13,16H2,1-3H3
InChIKeyABBUFAHUPLLQSZ-UHFFFAOYSA-N
XLogP5.98
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
CID 142609079
4-[5-chloro-2-[(3,3-difluoro-2-oxoindol-1-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155165050
1'-[(5-chloro-1-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
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
1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 146592950
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
CID 164626414
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-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[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate (CID 164517653) is tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-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[cyclopropane-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[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(CN3C(=O)C4(CC4)c4ccc(F)cc43)nc3cc(Cl)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ABBUFAHUPLLQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-27(2,3)37-26(36)32-12-8-19(9-13-32)34-22-7-4-17(29)14-21(22)31-24(34)16-33-23-15-18(30)5-6-20(23)28(10-11-28)25(33)35/h4-7,14-15,19H,8-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 525.02 g/mol, XLogP of 5.98, 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[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164517653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).