N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine

C25H29N3O4S — CID 70670501

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(Nc4ccc5c(c4)OCCO5)ccc31)CN(C1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C25H29N3O4S/c1-27-22-4-2-17(26-18-3-5-24-25(15-18)32-11-10-31-24)14-20(22)21-16-28(9-6-23(21)27)19-7-12-33(29,30)13-8-19/h2-5,14-15,19,26H,6-13,16H2,1H3
InChIKeyKUHJWPLRRMADOC-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.63
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine (PubChem CID 70670501) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
PubChem CID70670501
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(Nc4ccc5c(c4)OCCO5)ccc31)CN(C1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C25H29N3O4S/c1-27-22-4-2-17(26-18-3-5-24-25(15-18)32-11-10-31-24)14-20(22)21-16-28(9-6-23(21)27)19-7-12-33(29,30)13-8-19/h2-5,14-15,19,26H,6-13,16H2,1H3
InChIKeyKUHJWPLRRMADOC-UHFFFAOYSA-N
XLogP3.63
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine (CID 70670501) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine is Cn1c2c(c3cc(Nc4ccc5c(c4)OCCO5)ccc31)CN(C1CCS(=O)(=O)CC1)CC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
The InChIKey is KUHJWPLRRMADOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-27-22-4-2-17(26-18-3-5-24-25(15-18)32-11-10-31-24)14-20(22)21-16-28(9-6-23(21)27)19-7-12-33(29,30)13-8-19/h2-5,14-15,19,26H,6-13,16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine has a molecular weight of 467.59 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,1-dioxothian-4-yl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 70670501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).