2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine

C33H29N5O3S — CID 123940963

IUPAC2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine
SMILESCOc1cccc2c(NCc3cccc(C=CS(=O)(=O)c4ccccc4)c3)nc(-n3c(CN)cc4ccccc43)nc12
InChIInChI=1S/C33H29N5O3S/c1-41-30-16-8-14-28-31(30)36-33(38-26(21-34)20-25-11-5-6-15-29(25)38)37-32(28)35-22-24-10-7-9-23(19-24)17-18-42(39,40)27-12-3-2-4-13-27/h2-20H,21-22,34H2,1H3,(H,35,36,37)
InChIKeyQTVITVZTPKGHPP-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.10
Rot. Bonds9

About 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine

2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine (PubChem CID 123940963) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine
PubChem CID123940963
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC Name2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine
SMILESCOc1cccc2c(NCc3cccc(C=CS(=O)(=O)c4ccccc4)c3)nc(-n3c(CN)cc4ccccc43)nc12
InChIInChI=1S/C33H29N5O3S/c1-41-30-16-8-14-28-31(30)36-33(38-26(21-34)20-25-11-5-6-15-29(25)38)37-32(28)35-22-24-10-7-9-23(19-24)17-18-42(39,40)27-12-3-2-4-13-27/h2-20H,21-22,34H2,1H3,(H,35,36,37)
InChIKeyQTVITVZTPKGHPP-UHFFFAOYSA-N
XLogP6.10
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine?
The IUPAC name of 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine (CID 123940963) is 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine.
What is the SMILES notation for 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine?
The canonical SMILES for 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine is COc1cccc2c(NCc3cccc(C=CS(=O)(=O)c4ccccc4)c3)nc(-n3c(CN)cc4ccccc43)nc12.
What is the InChIKey of 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine?
The InChIKey is QTVITVZTPKGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-41-30-16-8-14-28-31(30)36-33(38-26(21-34)20-25-11-5-6-15-29(25)38)37-32(28)35-22-24-10-7-9-23(19-24)17-18-42(39,40)27-12-3-2-4-13-27/h2-20H,21-22,34H2,1H3,(H,35,36,37).
What are the key properties of 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine?
2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine has a molecular weight of 575.69 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)indol-1-yl]-N-[[3-[2-(benzenesulfonyl)ethenyl]phenyl]methyl]-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 123940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).