2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid

C34H39N3O5 — CID 69141460

IUPAC2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
SMILESCCc1c(OC2CCN(C(=O)OCC(C)N(Cc3ccccc3)Cc3ccccc3)CC2)n(C(=O)O)c2ccccc12
InChIInChI=1S/C34H39N3O5/c1-3-29-30-16-10-11-17-31(30)37(33(38)39)32(29)42-28-18-20-35(21-19-28)34(40)41-24-25(2)36(22-26-12-6-4-7-13-26)23-27-14-8-5-9-15-27/h4-17,25,28H,3,18-24H2,1-2H3,(H,38,39)
InChIKeyBYSBFDKYRCYLFG-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.80
Rot. Bonds10

About 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid

2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid (PubChem CID 69141460) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
PubChem CID69141460
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Name2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
SMILESCCc1c(OC2CCN(C(=O)OCC(C)N(Cc3ccccc3)Cc3ccccc3)CC2)n(C(=O)O)c2ccccc12
InChIInChI=1S/C34H39N3O5/c1-3-29-30-16-10-11-17-31(30)37(33(38)39)32(29)42-28-18-20-35(21-19-28)34(40)41-24-25(2)36(22-26-12-6-4-7-13-26)23-27-14-8-5-9-15-27/h4-17,25,28H,3,18-24H2,1-2H3,(H,38,39)
InChIKeyBYSBFDKYRCYLFG-UHFFFAOYSA-N
XLogP6.80
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 68770604
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
CID 158259646
[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
CID 59578131
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
CID 59578139
2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547690
[(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178410

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid?
The IUPAC name of 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid (CID 69141460) is 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid?
The canonical SMILES for 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid is CCc1c(OC2CCN(C(=O)OCC(C)N(Cc3ccccc3)Cc3ccccc3)CC2)n(C(=O)O)c2ccccc12.
What is the InChIKey of 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid?
The InChIKey is BYSBFDKYRCYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-3-29-30-16-10-11-17-31(30)37(33(38)39)32(29)42-28-18-20-35(21-19-28)34(40)41-24-25(2)36(22-26-12-6-4-7-13-26)23-27-14-8-5-9-15-27/h4-17,25,28H,3,18-24H2,1-2H3,(H,38,39).
What are the key properties of 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid?
2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid has a molecular weight of 569.70 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid is sourced from PubChem (CID 69141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).