tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate

C34H48Cl2N4O5 — CID 166155352

IUPACtert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate
SMILESCc1cc(OCCCc2c(C(O)O)n(CCN3CCN(CCCNC(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C34H48Cl2N4O5/c1-23-20-26(21-24(2)30(23)36)44-19-6-8-28-27-10-9-25(35)22-29(27)40(31(28)32(41)42)18-17-39-15-13-38(14-16-39)12-7-11-37-33(43)45-34(3,4)5/h9-10,20-22,32,41-42H,6-8,11-19H2,1-5H3,(H,37,43)
InChIKeyHTJXXWHXWMOVMS-UHFFFAOYSA-N
MW663.69 g/mol
LogP6.09
Rot. Bonds13

About tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate (PubChem CID 166155352) has the molecular formula C34H48Cl2N4O5 and a molecular weight of 663.69 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate
PubChem CID166155352
Molecular FormulaC34H48Cl2N4O5
Molecular Weight663.69 g/mol
Exact Mass662.30
IUPAC Nametert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate
SMILESCc1cc(OCCCc2c(C(O)O)n(CCN3CCN(CCCNC(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C34H48Cl2N4O5/c1-23-20-26(21-24(2)30(23)36)44-19-6-8-28-27-10-9-25(35)22-29(27)40(31(28)32(41)42)18-17-39-15-13-38(14-16-39)12-7-11-37-33(43)45-34(3,4)5/h9-10,20-22,32,41-42H,6-8,11-19H2,1-5H3,(H,37,43)
InChIKeyHTJXXWHXWMOVMS-UHFFFAOYSA-N
XLogP6.09
TPSA99.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate 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 tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate (CID 166155352) is tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate is Cc1cc(OCCCc2c(C(O)O)n(CCN3CCN(CCCNC(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is HTJXXWHXWMOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Cl2N4O5/c1-23-20-26(21-24(2)30(23)36)44-19-6-8-28-27-10-9-25(35)22-29(27)40(31(28)32(41)42)18-17-39-15-13-38(14-16-39)12-7-11-37-33(43)45-34(3,4)5/h9-10,20-22,32,41-42H,6-8,11-19H2,1-5H3,(H,37,43).
What are the key properties of tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 663.69 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 166155352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).