(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

C45H46N2O3 — CID 118983084

IUPAC(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
SMILESCCC(c1ccc(Cn2c3ccccc3c3ccc4c(c5ccc(C)cc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC1(CC)CO1
InChIInChI=1S/C45H46N2O3/c1-6-37(44(5,7-2)43(48)49-28-45(8-3)29-50-45)32-21-19-31(20-22-32)27-46-38-17-13-12-16-34(38)35-24-25-39-41(42(35)46)36-23-18-30(4)26-40(36)47(39)33-14-10-9-11-15-33/h9-26,37H,6-8,27-29H2,1-5H3
InChIKeyFVIZMSUTZRHALD-UHFFFAOYSA-N
MW662.87 g/mol
LogP10.88
Rot. Bonds11

About (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (PubChem CID 118983084) has the molecular formula C45H46N2O3 and a molecular weight of 662.87 g/mol. Its IUPAC name is (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.

Molecular Properties

Compound Name(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
PubChem CID118983084
Molecular FormulaC45H46N2O3
Molecular Weight662.87 g/mol
Exact Mass662.35
IUPAC Name(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
SMILESCCC(c1ccc(Cn2c3ccccc3c3ccc4c(c5ccc(C)cc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC1(CC)CO1
InChIInChI=1S/C45H46N2O3/c1-6-37(44(5,7-2)43(48)49-28-45(8-3)29-50-45)32-21-19-31(20-22-32)27-46-38-17-13-12-16-34(38)35-24-25-39-41(42(35)46)36-23-18-30(4)26-40(36)47(39)33-14-10-9-11-15-33/h9-26,37H,6-8,27-29H2,1-5H3
InChIKeyFVIZMSUTZRHALD-UHFFFAOYSA-N
XLogP10.88
TPSA48.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The IUPAC name of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (CID 118983084) is (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.
What is the SMILES notation for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The canonical SMILES for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is CCC(c1ccc(Cn2c3ccccc3c3ccc4c(c5ccc(C)cc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC1(CC)CO1.
What is the InChIKey of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The InChIKey is FVIZMSUTZRHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O3/c1-6-37(44(5,7-2)43(48)49-28-45(8-3)29-50-45)32-21-19-31(20-22-32)27-46-38-17-13-12-16-34(38)35-24-25-39-41(42(35)46)36-23-18-30(4)26-40(36)47(39)33-14-10-9-11-15-33/h9-26,37H,6-8,27-29H2,1-5H3.
What are the key properties of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate has a molecular weight of 662.87 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(3-methyl-5-phenylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is sourced from PubChem (CID 118983084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).