(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]

C27H26Cl2N2 — CID 118718298

IUPAC(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
SMILESClc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1CC1(CNc3ccccc31)C2
InChIInChI=1S/C27H26Cl2N2/c28-23-10-4-1-7-20(23)26(21-8-2-5-11-24(21)29)31-18-13-14-19(31)16-27(15-18)17-30-25-12-6-3-9-22(25)27/h1-12,18-19,26,30H,13-17H2/t18-,19+,27?
InChIKeyYERPMCNHCLFPQB-WEWIIKPSSA-N
MW449.43 g/mol
LogP7.07
Rot. Bonds3

About (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]

(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] (PubChem CID 118718298) has the molecular formula C27H26Cl2N2 and a molecular weight of 449.43 g/mol. Its IUPAC name is (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
PubChem CID118718298
Molecular FormulaC27H26Cl2N2
Molecular Weight449.43 g/mol
Exact Mass448.15
IUPAC Name(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
SMILESClc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1CC1(CNc3ccccc31)C2
InChIInChI=1S/C27H26Cl2N2/c28-23-10-4-1-7-20(23)26(21-8-2-5-11-24(21)29)31-18-13-14-19(31)16-27(15-18)17-30-25-12-6-3-9-22(25)27/h1-12,18-19,26,30H,13-17H2/t18-,19+,27?
InChIKeyYERPMCNHCLFPQB-WEWIIKPSSA-N
XLogP7.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
CID 118718299
(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]-5-methylspiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
CID 118718300
1-(2-Aminophenyl)-6-chlorospiro[indoline-3,4'-piperidine]dihydrochloride
CID 12801632
(2S)-5-chloro-2-phenylspiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 134957836
(2S)-2-(4-chlorophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 134958347
6-Chloro-1-(2-fluorophenyl)spiro[indoline-3,4'-piperidine]
CID 12801623
1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]
CID 12801641
1-(4-chlorophenyl)-5-fluoro-1'-(1-phenylethyl)spiro[2H-indole-3,4'-piperidine]
CID 20442660
1-(4-chlorophenyl)-5-fluoro-1'-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]
CID 57095739
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]
CID 58046534
1'-[3-(4-Chlorophenyl)prop-2-enyl]-5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]
CID 67122542
3-{1-[(E)-3-(4-Chloro-phenyl)-allyl]-pyrrolidin-3-yl}-5-fluoro-2,3-dihydro-1H-indole
CID 69447019

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] (CID 118718298) is (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] is Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1CC1(CNc3ccccc31)C2.
What is the InChIKey of (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The InChIKey is YERPMCNHCLFPQB-WEWIIKPSSA-N. The full InChI is InChI=1S/C27H26Cl2N2/c28-23-10-4-1-7-20(23)26(21-8-2-5-11-24(21)29)31-18-13-14-19(31)16-27(15-18)17-30-25-12-6-3-9-22(25)27/h1-12,18-19,26,30H,13-17H2/t18-,19+,27?.
What are the key properties of (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
(1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] has a molecular weight of 449.43 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-8'-[bis(2-chlorophenyl)methyl]spiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 118718298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).