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

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

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Related Compounds

N-benzyl-2-(2-ethylindol-1-yl)-8-methoxyquinazolin-4-amine
CID 73053321
N-benzyl-8-(2-methoxyethoxy)-2-(2-propan-2-ylindol-1-yl)quinazolin-4-amine
CID 118331929
2-(2-amino-4,5-dimethyl-4,5-dihydroimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine
CID 58523940
4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline
CID 12035442
3-[4-(benzylamino)-8-methylquinazolin-2-yl]-1H-benzimidazol-2-one
CID 118331924
2-(2-aminobenzimidazol-1-yl)-N-benzyl-10-methoxypyrimido[5,4-b][1,8]naphthyridin-4-amine
CID 58523902
8-methoxy-4-N-[(2-methylphenyl)methyl]quinazoline-2,4-diamine
CID 19988693
2-chloro-8-methoxy-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 171562026
1-[2-(benzenesulfonyl)ethenyl]-3-methylbenzene
CID 175536541
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205528
1,2-dimethoxy-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 149234765
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501

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).