benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C41H38N2O4 — CID 53306602

IUPACbenzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCc1ccccc1)C3c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C41H38N2O4/c1-2-29-18-20-36-35(24-29)34-22-23-43(41(44)47-28-32-16-10-5-11-17-32)40(39(34)42-36)33-19-21-37(45-26-30-12-6-3-7-13-30)38(25-33)46-27-31-14-8-4-9-15-31/h3-21,24-25,40,42H,2,22-23,26-28H2,1H3
InChIKeyYWXSOIGDBIFOAS-UHFFFAOYSA-N
MW622.77 g/mol
LogP9.17
Rot. Bonds10

About benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 53306602) has the molecular formula C41H38N2O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID53306602
Molecular FormulaC41H38N2O4
Molecular Weight622.77 g/mol
Exact Mass622.28
IUPAC Namebenzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCc1ccccc1)C3c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C41H38N2O4/c1-2-29-18-20-36-35(24-29)34-22-23-43(41(44)47-28-32-16-10-5-11-17-32)40(39(34)42-36)33-19-21-37(45-26-30-12-6-3-7-13-30)38(25-33)46-27-31-14-8-4-9-15-31/h3-21,24-25,40,42H,2,22-23,26-28H2,1H3
InChIKeyYWXSOIGDBIFOAS-UHFFFAOYSA-N
XLogP9.17
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 53306602) is benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCc1ccccc1)C3c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YWXSOIGDBIFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O4/c1-2-29-18-20-36-35(24-29)34-22-23-43(41(44)47-28-32-16-10-5-11-17-32)40(39(34)42-36)33-19-21-37(45-26-30-12-6-3-7-13-30)38(25-33)46-27-31-14-8-4-9-15-31/h3-21,24-25,40,42H,2,22-23,26-28H2,1H3.
What are the key properties of benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 9.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 53306602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).