octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate

C25H26N2O5 — CID 505808

IUPACoctan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc2c(c1)C(=O)c1nc3c(OC)cccc3c(=O)n1-2
InChIInChI=1S/C25H26N2O5/c1-4-5-6-7-9-15(2)32-25(30)16-12-13-19-18(14-16)22(28)23-26-21-17(24(29)27(19)23)10-8-11-20(21)31-3/h8,10-15H,4-7,9H2,1-3H3
InChIKeySRGKMKAPZQYQLR-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.45
Rot. Bonds8

About octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate

octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate (PubChem CID 505808) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
PubChem CID505808
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameoctan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccc2c(c1)C(=O)c1nc3c(OC)cccc3c(=O)n1-2
InChIInChI=1S/C25H26N2O5/c1-4-5-6-7-9-15(2)32-25(30)16-12-13-19-18(14-16)22(28)23-26-21-17(24(29)27(19)23)10-8-11-20(21)31-3/h8,10-15H,4-7,9H2,1-3H3
InChIKeySRGKMKAPZQYQLR-UHFFFAOYSA-N
XLogP4.45
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]carbonyl}-3,4-dihydropyrimido[1,2-a]indol-10(2H)-one
CID 11589775
Ethyl 6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
CID 478657
8-Methoxyindolo[2,1-b]quinazoline-6,12-dione
CID 478576
Ethyl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
CID 505804
8-Fluoro-4-methoxyindolo[2,1-b]quinazoline-6,12-dione
CID 478648
4-Methoxyindolo[2,1-b]quinazoline-6,12-dione
CID 479324
Ethyl 2-iodo-6,12-dioxo-indolo[2,1-b]quinazoline-8-carboxylate
CID 505787
Indolo[2,1-b]quinazoline-6,12-dione, 8-iodo-4-methoxy-
CID 505789
Ethyl 2,4-diiodo-6,12-dioxo-indolo[2,1-b]quinazoline-8-carboxylate
CID 505792
Benzyl 6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
CID 505799
1-Methylheptyl 6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
CID 505802
4-Methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylic acid
CID 505809

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate?
The IUPAC name of octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate (CID 505808) is octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate.
What is the SMILES notation for octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate?
The canonical SMILES for octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate is CCCCCCC(C)OC(=O)c1ccc2c(c1)C(=O)c1nc3c(OC)cccc3c(=O)n1-2.
What is the InChIKey of octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate?
The InChIKey is SRGKMKAPZQYQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-4-5-6-7-9-15(2)32-25(30)16-12-13-19-18(14-16)22(28)23-26-21-17(24(29)27(19)23)10-8-11-20(21)31-3/h8,10-15H,4-7,9H2,1-3H3.
What are the key properties of octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate?
octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate is sourced from PubChem (CID 505808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).