11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole

C61H53N17S — CID 158500932

IUPAC11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)N1c2ncncc2N2c3ccccc3CC21.CN1c2ncncc2N2c3ccccc3CC12.c1ccc(N2c3ncncc3N3c4ccccc4CC32)nc1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1
InChIInChI=1S/C17H13N5.C16H12N4S.C15H16N4.C13H12N4/c1-2-6-13-12(5-1)9-16-21(13)14-10-18-11-20-17(14)22(16)15-7-3-4-8-19-15;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15;1-10(2)18-14-7-11-5-3-4-6-12(11)19(14)13-8-16-9-17-15(13)18;1-16-12-6-9-4-2-3-5-10(9)17(12)11-7-14-8-15-13(11)16/h1-8,10-11,16H,9H2;1-7,9-10,14H,8H2;3-6,8-10,14H,7H2,1-2H3;2-5,7-8,12H,6H2,1H3
InChIKeyHJWOLTSNTOEBHJ-UHFFFAOYSA-N
MW1056.28 g/mol
LogP11.43
Rot. Bonds3

About 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole

11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole (PubChem CID 158500932) has the molecular formula C61H53N17S and a molecular weight of 1056.28 g/mol. Its IUPAC name is 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole.

Molecular Properties

Compound Name11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
PubChem CID158500932
Molecular FormulaC61H53N17S
Molecular Weight1056.28 g/mol
Exact Mass1055.44
IUPAC Name11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
SMILESCC(C)N1c2ncncc2N2c3ccccc3CC21.CN1c2ncncc2N2c3ccccc3CC12.c1ccc(N2c3ncncc3N3c4ccccc4CC32)nc1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1
InChIInChI=1S/C17H13N5.C16H12N4S.C15H16N4.C13H12N4/c1-2-6-13-12(5-1)9-16-21(13)14-10-18-11-20-17(14)22(16)15-7-3-4-8-19-15;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15;1-10(2)18-14-7-11-5-3-4-6-12(11)19(14)13-8-16-9-17-15(13)18;1-16-12-6-9-4-2-3-5-10(9)17(12)11-7-14-8-15-13(11)16/h1-8,10-11,16H,9H2;1-7,9-10,14H,8H2;3-6,8-10,14H,7H2,1-2H3;2-5,7-8,12H,6H2,1H3
InChIKeyHJWOLTSNTOEBHJ-UHFFFAOYSA-N
XLogP11.43
TPSA141.93 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.28
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The IUPAC name of 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole (CID 158500932) is 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole.
What is the SMILES notation for 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The canonical SMILES for 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole is CC(C)N1c2ncncc2N2c3ccccc3CC21.CN1c2ncncc2N2c3ccccc3CC12.c1ccc(N2c3ncncc3N3c4ccccc4CC32)nc1.c1csc(N2c3ncncc3N3c4ccccc4CC32)c1.
What is the InChIKey of 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
The InChIKey is HJWOLTSNTOEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5.C16H12N4S.C15H16N4.C13H12N4/c1-2-6-13-12(5-1)9-16-21(13)14-10-18-11-20-17(14)22(16)15-7-3-4-8-19-15;1-2-5-12-11(4-1)8-14-19(12)13-9-17-10-18-16(13)20(14)15-6-3-7-21-15;1-10(2)18-14-7-11-5-3-4-6-12(11)19(14)13-8-16-9-17-15(13)18;1-16-12-6-9-4-2-3-5-10(9)17(12)11-7-14-8-15-13(11)16/h1-8,10-11,16H,9H2;1-7,9-10,14H,8H2;3-6,8-10,14H,7H2,1-2H3;2-5,7-8,12H,6H2,1H3.
What are the key properties of 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole?
11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole has a molecular weight of 1056.28 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10,10a-dihydropurino[7,8-a]indole;11-propan-2-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-2-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole is sourced from PubChem (CID 158500932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).