tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride

C31H39Cl3N4O2 — CID 161384154

IUPACtert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1.Cl.Clc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIInChI=1S/C18H23ClN2O2.C13H15ClN2.ClH/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9;/h4-5,10-12,20H,6-9H2,1-3H3;1-2,7-9,15-16H,3-6H2;1H
InChIKeyVSCOGHXSMSQRDB-UHFFFAOYSA-N
MW606.04 g/mol
LogP8.65
Rot. Bonds2

About tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride

tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride (PubChem CID 161384154) has the molecular formula C31H39Cl3N4O2 and a molecular weight of 606.04 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
PubChem CID161384154
Molecular FormulaC31H39Cl3N4O2
Molecular Weight606.04 g/mol
Exact Mass604.21
IUPAC Nametert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1.Cl.Clc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIInChI=1S/C18H23ClN2O2.C13H15ClN2.ClH/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9;/h4-5,10-12,20H,6-9H2,1-3H3;1-2,7-9,15-16H,3-6H2;1H
InChIKeyVSCOGHXSMSQRDB-UHFFFAOYSA-N
XLogP8.65
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
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tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
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1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
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2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
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tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
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tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride?
The IUPAC name of tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride (CID 161384154) is tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride.
What is the SMILES notation for tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride?
The canonical SMILES for tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(Cl)cc23)CC1.Cl.Clc1ccc2[nH]cc(C3CCNCC3)c2c1.
What is the InChIKey of tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride?
The InChIKey is VSCOGHXSMSQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.C13H15ClN2.ClH/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9;/h4-5,10-12,20H,6-9H2,1-3H3;1-2,7-9,15-16H,3-6H2;1H.
What are the key properties of tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride?
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride has a molecular weight of 606.04 g/mol, XLogP of 8.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride is sourced from PubChem (CID 161384154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).