methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate

C29H28N2O4 — CID 20769050

IUPACmethyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate
SMILESC=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3c(c1n2Cc1ccccc1)CCCC3
InChIInChI=1S/C29H28N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-5,8-10,13-15H,1,6-7,11-12,16-17H2,2H3,(H2,30,33)
InChIKeyRYWTYJDPEJPZMM-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.77
Rot. Bonds7

About methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate

methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate (PubChem CID 20769050) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate
PubChem CID20769050
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Namemethyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate
SMILESC=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3c(c1n2Cc1ccccc1)CCCC3
InChIInChI=1S/C29H28N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-5,8-10,13-15H,1,6-7,11-12,16-17H2,2H3,(H2,30,33)
InChIKeyRYWTYJDPEJPZMM-UHFFFAOYSA-N
XLogP4.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate (CID 20769050) is methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate is C=C(C(N)=O)c1cccc2c1c1c(OCC(=O)OC)cc3c(c1n2Cc1ccccc1)CCCC3.
What is the InChIKey of methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate?
The InChIKey is RYWTYJDPEJPZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-18(29(30)33)21-13-8-14-23-26(21)27-24(35-17-25(32)34-2)15-20-11-6-7-12-22(20)28(27)31(23)16-19-9-4-3-5-10-19/h3-5,8-10,13-15H,1,6-7,11-12,16-17H2,2H3,(H2,30,33).
What are the key properties of methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate?
methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate has a molecular weight of 468.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate is sourced from PubChem (CID 20769050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).