benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

C41H38N4O6 — CID 67692518

IUPACbenzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1c[nH]c2ccccc12)C1CCCN1C(=O)OCc1ccccc1.O=C(c1c[nH]c2ccccc12)C1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3.C20H18N2O3/c24-20(17-13-22-18-10-5-4-9-16(17)18)19-11-6-12-23(19)21(25)26-14-15-7-2-1-3-8-15;23-19(16-12-21-17-9-5-4-8-15(16)17)18-10-11-22(18)20(24)25-13-14-6-2-1-3-7-14/h1-5,7-10,13,19,22H,6,11-12,14H2;1-9,12,18,21H,10-11,13H2
InChIKeyDDMVUHQVZJLSGG-UHFFFAOYSA-N
MW682.78 g/mol
LogP7.91
Rot. Bonds8

About benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67692518) has the molecular formula C41H38N4O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67692518
Molecular FormulaC41H38N4O6
Molecular Weight682.78 g/mol
Exact Mass682.28
IUPAC Namebenzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1c[nH]c2ccccc12)C1CCCN1C(=O)OCc1ccccc1.O=C(c1c[nH]c2ccccc12)C1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3.C20H18N2O3/c24-20(17-13-22-18-10-5-4-9-16(17)18)19-11-6-12-23(19)21(25)26-14-15-7-2-1-3-8-15;23-19(16-12-21-17-9-5-4-8-15(16)17)18-10-11-22(18)20(24)25-13-14-6-2-1-3-7-14/h1-5,7-10,13,19,22H,6,11-12,14H2;1-9,12,18,21H,10-11,13H2
InChIKeyDDMVUHQVZJLSGG-UHFFFAOYSA-N
XLogP7.91
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate (CID 67692518) is benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate is O=C(c1c[nH]c2ccccc12)C1CCCN1C(=O)OCc1ccccc1.O=C(c1c[nH]c2ccccc12)C1CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is DDMVUHQVZJLSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C20H18N2O3/c24-20(17-13-22-18-10-5-4-9-16(17)18)19-11-6-12-23(19)21(25)26-14-15-7-2-1-3-8-15;23-19(16-12-21-17-9-5-4-8-15(16)17)18-10-11-22(18)20(24)25-13-14-6-2-1-3-7-14/h1-5,7-10,13,19,22H,6,11-12,14H2;1-9,12,18,21H,10-11,13H2.
What are the key properties of benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 682.78 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1H-indole-3-carbonyl)azetidine-1-carboxylate;benzyl 2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67692518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).