(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate

C48H52N2O3 — CID 118983103

IUPAC(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate
SMILESCCCCCCCC1(COC(=O)C(C)(CC)C(CC)c2cccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)CO1
InChIInChI=1S/C48H52N2O3/c1-5-8-9-10-18-30-48(33-53-48)32-52-46(51)47(4,7-3)40(6-2)34-20-19-23-36(31-34)49-42-27-17-15-25-39(42)44-43(49)29-28-38-37-24-14-16-26-41(37)50(45(38)44)35-21-12-11-13-22-35/h11-17,19-29,31,40H,5-10,18,30,32-33H2,1-4H3
InChIKeyMKMKKKMELFBXIB-UHFFFAOYSA-N
MW704.96 g/mol
LogP12.46
Rot. Bonds15

About (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate

(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate (PubChem CID 118983103) has the molecular formula C48H52N2O3 and a molecular weight of 704.96 g/mol. Its IUPAC name is (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate.

Molecular Properties

Compound Name(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate
PubChem CID118983103
Molecular FormulaC48H52N2O3
Molecular Weight704.96 g/mol
Exact Mass704.40
IUPAC Name(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate
SMILESCCCCCCCC1(COC(=O)C(C)(CC)C(CC)c2cccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)CO1
InChIInChI=1S/C48H52N2O3/c1-5-8-9-10-18-30-48(33-53-48)32-52-46(51)47(4,7-3)40(6-2)34-20-19-23-36(31-34)49-42-27-17-15-25-39(42)44-43(49)29-28-38-37-24-14-16-26-41(37)50(45(38)44)35-21-12-11-13-22-35/h11-17,19-29,31,40H,5-10,18,30,32-33H2,1-4H3
InChIKeyMKMKKKMELFBXIB-UHFFFAOYSA-N
XLogP12.46
TPSA48.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate 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 (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate?
The IUPAC name of (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate (CID 118983103) is (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate.
What is the SMILES notation for (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate?
The canonical SMILES for (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate is CCCCCCCC1(COC(=O)C(C)(CC)C(CC)c2cccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)CO1.
What is the InChIKey of (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate?
The InChIKey is MKMKKKMELFBXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O3/c1-5-8-9-10-18-30-48(33-53-48)32-52-46(51)47(4,7-3)40(6-2)34-20-19-23-36(31-34)49-42-27-17-15-25-39(42)44-43(49)29-28-38-37-24-14-16-26-41(37)50(45(38)44)35-21-12-11-13-22-35/h11-17,19-29,31,40H,5-10,18,30,32-33H2,1-4H3.
What are the key properties of (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate?
(2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate has a molecular weight of 704.96 g/mol, XLogP of 12.46, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pentanoate is sourced from PubChem (CID 118983103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).