N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine

C32H30N4O3S — CID 172838859

IUPACN-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1coc(-c2ccc3c(Nc4ccc5c(ccn5Cc5ccccc5)c4)ccnc3c2)c1
InChIInChI=1S/C32H30N4O3S/c1-40(37,38)16-14-33-20-24-17-32(39-22-24)26-7-9-28-29(11-13-34-30(28)19-26)35-27-8-10-31-25(18-27)12-15-36(31)21-23-5-3-2-4-6-23/h2-13,15,17-19,22,33H,14,16,20-21H2,1H3,(H,34,35)
InChIKeyWNHHLLIQQNTZHJ-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.38
Rot. Bonds10

About N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine

N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine (PubChem CID 172838859) has the molecular formula C32H30N4O3S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
PubChem CID172838859
Molecular FormulaC32H30N4O3S
Molecular Weight550.68 g/mol
Exact Mass550.20
IUPAC NameN-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1coc(-c2ccc3c(Nc4ccc5c(ccn5Cc5ccccc5)c4)ccnc3c2)c1
InChIInChI=1S/C32H30N4O3S/c1-40(37,38)16-14-33-20-24-17-32(39-22-24)26-7-9-28-29(11-13-34-30(28)19-26)35-27-8-10-31-25(18-27)12-15-36(31)21-23-5-3-2-4-6-23/h2-13,15,17-19,22,33H,14,16,20-21H2,1H3,(H,34,35)
InChIKeyWNHHLLIQQNTZHJ-UHFFFAOYSA-N
XLogP6.38
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The IUPAC name of N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine (CID 172838859) is N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine.
What is the SMILES notation for N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The canonical SMILES for N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine is CS(=O)(=O)CCNCc1coc(-c2ccc3c(Nc4ccc5c(ccn5Cc5ccccc5)c4)ccnc3c2)c1.
What is the InChIKey of N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
The InChIKey is WNHHLLIQQNTZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-40(37,38)16-14-33-20-24-17-32(39-22-24)26-7-9-28-29(11-13-34-30(28)19-26)35-27-8-10-31-25(18-27)12-15-36(31)21-23-5-3-2-4-6-23/h2-13,15,17-19,22,33H,14,16,20-21H2,1H3,(H,34,35).
What are the key properties of N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine?
N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine has a molecular weight of 550.68 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindol-5-yl)-7-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine is sourced from PubChem (CID 172838859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).