1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide

C29H24N2O4S — CID 40852680

IUPAC1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESC[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C)c4ccccc43)c2C1
InChIInChI=1S/C29H24N2O4S/c1-16-10-12-25-21(14-16)22-15-23(17-6-3-4-7-18(17)28(22)35-25)30-36(33,34)26-13-11-24-27-19(26)8-5-9-20(27)29(32)31(24)2/h3-9,11,13,15-16,30H,10,12,14H2,1-2H3/t16-/m0/s1
InChIKeyIKVXXYCCPFDVBD-INIZCTEOSA-N
MW496.59 g/mol
LogP6.25
Rot. Bonds3

About 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide

1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 40852680) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID40852680
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESC[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C)c4ccccc43)c2C1
InChIInChI=1S/C29H24N2O4S/c1-16-10-12-25-21(14-16)22-15-23(17-6-3-4-7-18(17)28(22)35-25)30-36(33,34)26-13-11-24-27-19(26)8-5-9-20(27)29(32)31(24)2/h3-9,11,13,15-16,30H,10,12,14H2,1-2H3/t16-/m0/s1
InChIKeyIKVXXYCCPFDVBD-INIZCTEOSA-N
XLogP6.25
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide (CID 40852680) is 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide is C[C@H]1CCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C)c4ccccc43)c2C1.
What is the InChIKey of 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is IKVXXYCCPFDVBD-INIZCTEOSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-16-10-12-25-21(14-16)22-15-23(17-6-3-4-7-18(17)28(22)35-25)30-36(33,34)26-13-11-24-27-19(26)8-5-9-20(27)29(32)31(24)2/h3-9,11,13,15-16,30H,10,12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide?
1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 496.59 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 40852680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).