benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate

C34H34N2O3 — CID 44532097

IUPACbenzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCN(C)CCCn1c(C(=O)OC(c2ccccc2)c2ccccc2)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H34N2O3/c1-35(2)21-12-22-36-31-20-19-30(38-25-26-13-6-3-7-14-26)23-29(31)24-32(36)34(37)39-33(27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-20,23-24,33H,12,21-22,25H2,1-2H3
InChIKeyHMZSUVLKLBIANQ-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.12
Rot. Bonds11

About benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate

benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 44532097) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID44532097
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Namebenzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCN(C)CCCn1c(C(=O)OC(c2ccccc2)c2ccccc2)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H34N2O3/c1-35(2)21-12-22-36-31-20-19-30(38-25-26-13-6-3-7-14-26)23-29(31)24-32(36)34(37)39-33(27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-20,23-24,33H,12,21-22,25H2,1-2H3
InChIKeyHMZSUVLKLBIANQ-UHFFFAOYSA-N
XLogP7.12
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate (CID 44532097) is benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate is CN(C)CCCn1c(C(=O)OC(c2ccccc2)c2ccccc2)cc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is HMZSUVLKLBIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-35(2)21-12-22-36-31-20-19-30(38-25-26-13-6-3-7-14-26)23-29(31)24-32(36)34(37)39-33(27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-20,23-24,33H,12,21-22,25H2,1-2H3.
What are the key properties of benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate?
benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 1-[3-(dimethylamino)propyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 44532097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).