tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate

C22H29ClN2O2 — CID 139510374

IUPACtert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc([C@@H](Cl)C4CC4)cc23)CC1
InChIInChI=1S/C22H29ClN2O2/c1-22(2,3)27-21(26)25-10-8-14(9-11-25)18-13-24-19-7-6-16(12-17(18)19)20(23)15-4-5-15/h6-7,12-15,20,24H,4-5,8-11H2,1-3H3/t20-/m0/s1
InChIKeyLLOMHWOUPDNJJR-FQEVSTJZSA-N
MW388.94 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate (PubChem CID 139510374) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
PubChem CID139510374
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Nametert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc([C@@H](Cl)C4CC4)cc23)CC1
InChIInChI=1S/C22H29ClN2O2/c1-22(2,3)27-21(26)25-10-8-14(9-11-25)18-13-24-19-7-6-16(12-17(18)19)20(23)15-4-5-15/h6-7,12-15,20,24H,4-5,8-11H2,1-3H3/t20-/m0/s1
InChIKeyLLOMHWOUPDNJJR-FQEVSTJZSA-N
XLogP5.97
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676
tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
CID 123163284
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
CID 123560284
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
tert-butyl 4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 69184354
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate (CID 139510374) is tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc([C@@H](Cl)C4CC4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate?
The InChIKey is LLOMHWOUPDNJJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-22(2,3)27-21(26)25-10-8-14(9-11-25)18-13-24-19-7-6-16(12-17(18)19)20(23)15-4-5-15/h6-7,12-15,20,24H,4-5,8-11H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate has a molecular weight of 388.94 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139510374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).