2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one

C20H22N4O2 — CID 156870417

IUPAC2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc2nc(CN3CC(CCN)c4ccccc43)[nH]c(=O)c2c1
InChIInChI=1S/C20H22N4O2/c1-26-14-6-7-17-16(10-14)20(25)23-19(22-17)12-24-11-13(8-9-21)15-4-2-3-5-18(15)24/h2-7,10,13H,8-9,11-12,21H2,1H3,(H,22,23,25)
InChIKeyDNAVFRAFJQPZFN-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.38
Rot. Bonds5

About 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one

2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one (PubChem CID 156870417) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one
PubChem CID156870417
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc2nc(CN3CC(CCN)c4ccccc43)[nH]c(=O)c2c1
InChIInChI=1S/C20H22N4O2/c1-26-14-6-7-17-16(10-14)20(25)23-19(22-17)12-24-11-13(8-9-21)15-4-2-3-5-18(15)24/h2-7,10,13H,8-9,11-12,21H2,1H3,(H,22,23,25)
InChIKeyDNAVFRAFJQPZFN-UHFFFAOYSA-N
XLogP2.38
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one (CID 156870417) is 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one is COc1ccc2nc(CN3CC(CCN)c4ccccc43)[nH]c(=O)c2c1.
What is the InChIKey of 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one?
The InChIKey is DNAVFRAFJQPZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-14-6-7-17-16(10-14)20(25)23-19(22-17)12-24-11-13(8-9-21)15-4-2-3-5-18(15)24/h2-7,10,13H,8-9,11-12,21H2,1H3,(H,22,23,25).
What are the key properties of 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one?
2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one has a molecular weight of 350.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]methyl]-6-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 156870417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).