methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate

C25H28ClNO2 — CID 164560717

IUPACmethyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C2CCc3cc(-c4ccc(C5CC5)c(Cl)c4)ccc32)C1
InChIInChI=1S/C25H28ClNO2/c1-29-25(28)20-3-2-12-27(15-20)24-11-8-19-13-17(7-10-22(19)24)18-6-9-21(16-4-5-16)23(26)14-18/h6-7,9-10,13-14,16,20,24H,2-5,8,11-12,15H2,1H3
InChIKeyCCFKVOUVRKBRNP-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.76
Rot. Bonds4

About methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate

methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate (PubChem CID 164560717) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
PubChem CID164560717
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Namemethyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C2CCc3cc(-c4ccc(C5CC5)c(Cl)c4)ccc32)C1
InChIInChI=1S/C25H28ClNO2/c1-29-25(28)20-3-2-12-27(15-20)24-11-8-19-13-17(7-10-22(19)24)18-6-9-21(16-4-5-16)23(26)14-18/h6-7,9-10,13-14,16,20,24H,2-5,8,11-12,15H2,1H3
InChIKeyCCFKVOUVRKBRNP-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560608
methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 168922352
ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 166561802
(1S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-ol
CID 129390892
ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 170203553
(1S)-1-piperidin-1-yl-2,3-dihydro-1H-inden-5-ol
CID 129389365
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 166534787
methyl 1-(2-hydroxycyclopentyl)piperidine-3-carboxylate
CID 115537096

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate (CID 164560717) is methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(C2CCc3cc(-c4ccc(C5CC5)c(Cl)c4)ccc32)C1.
What is the InChIKey of methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The InChIKey is CCFKVOUVRKBRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-29-25(28)20-3-2-12-27(15-20)24-11-8-19-13-17(7-10-22(19)24)18-6-9-21(16-4-5-16)23(26)14-18/h6-7,9-10,13-14,16,20,24H,2-5,8,11-12,15H2,1H3.
What are the key properties of methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate has a molecular weight of 409.96 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 164560717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).