[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride

C34H42ClN3O4 — CID 70454445

IUPAC[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride
SMILESCCCCn1c(C)c(C(=O)NC2CCN(CCc3ccccc3)CC2)c2cc(OC(=O)c3ccccc3)ccc21.Cl.O
InChIInChI=1S/C34H39N3O3.ClH.H2O/c1-3-4-20-37-25(2)32(30-24-29(15-16-31(30)37)40-34(39)27-13-9-6-10-14-27)33(38)35-28-18-22-36(23-19-28)21-17-26-11-7-5-8-12-26;;/h5-16,24,28H,3-4,17-23H2,1-2H3,(H,35,38);1H;1H2
InChIKeyBDWULAGYYXOKES-UHFFFAOYSA-N
MW592.18 g/mol
LogP6.00
Rot. Bonds10

About [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride

[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride (PubChem CID 70454445) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride.

Molecular Properties

Compound Name[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride
PubChem CID70454445
Molecular FormulaC34H42ClN3O4
Molecular Weight592.18 g/mol
Exact Mass591.29
IUPAC Name[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride
SMILESCCCCn1c(C)c(C(=O)NC2CCN(CCc3ccccc3)CC2)c2cc(OC(=O)c3ccccc3)ccc21.Cl.O
InChIInChI=1S/C34H39N3O3.ClH.H2O/c1-3-4-20-37-25(2)32(30-24-29(15-16-31(30)37)40-34(39)27-13-9-6-10-14-27)33(38)35-28-18-22-36(23-19-28)21-17-26-11-7-5-8-12-26;;/h5-16,24,28H,3-4,17-23H2,1-2H3,(H,35,38);1H;1H2
InChIKeyBDWULAGYYXOKES-UHFFFAOYSA-N
XLogP6.00
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.18
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
CID 23326408
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
N-(1-benzylpiperidin-4-yl)-5-fluoro-1,2-dimethylindole-3-carboxamide
CID 13490823
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
2,5-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrazole-3-carboxamide
CID 175649732
N-(1-butylpiperidin-4-yl)-1,3-dimethoxynaphthalene-2-carboxamide;hydrochloride
CID 67615347
5-(2-hydroxypropan-2-yl)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indole-3-carboxamide;hydrochloride
CID 70490777
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]benzamide
CID 21413251
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
(2S)-2-amino-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119844586

Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride?
The IUPAC name of [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride (CID 70454445) is [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride.
What is the SMILES notation for [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride?
The canonical SMILES for [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride is CCCCn1c(C)c(C(=O)NC2CCN(CCc3ccccc3)CC2)c2cc(OC(=O)c3ccccc3)ccc21.Cl.O.
What is the InChIKey of [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride?
The InChIKey is BDWULAGYYXOKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3.ClH.H2O/c1-3-4-20-37-25(2)32(30-24-29(15-16-31(30)37)40-34(39)27-13-9-6-10-14-27)33(38)35-28-18-22-36(23-19-28)21-17-26-11-7-5-8-12-26;;/h5-16,24,28H,3-4,17-23H2,1-2H3,(H,35,38);1H;1H2.
What are the key properties of [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride?
[1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride has a molecular weight of 592.18 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]indol-5-yl] benzoate;hydrate;hydrochloride is sourced from PubChem (CID 70454445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).