(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol

C20H22N2O3S — CID 6918601

IUPAC(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIInChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)26(24,25)22-12-14-11-18(21(2)3)20(23)16-5-4-6-17(22)19(14)16/h4-10,12,18,20,23H,11H2,1-3H3/t18-,20-/m0/s1
InChIKeyOVDROBGSEQOKQB-ICSRJNTNSA-N
MW370.47 g/mol
LogP2.71
Rot. Bonds3

About (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol

(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol (PubChem CID 6918601) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol.

Molecular Properties

Compound Name(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol
PubChem CID6918601
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIInChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)26(24,25)22-12-14-11-18(21(2)3)20(23)16-5-4-6-17(22)19(14)16/h4-10,12,18,20,23H,11H2,1-3H3/t18-,20-/m0/s1
InChIKeyOVDROBGSEQOKQB-ICSRJNTNSA-N
XLogP2.71
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol?
The IUPAC name of (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol (CID 6918601) is (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol.
What is the SMILES notation for (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol?
The canonical SMILES for (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol is Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1.
What is the InChIKey of (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol?
The InChIKey is OVDROBGSEQOKQB-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)26(24,25)22-12-14-11-18(21(2)3)20(23)16-5-4-6-17(22)19(14)16/h4-10,12,18,20,23H,11H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol?
(4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol has a molecular weight of 370.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(dimethylamino)-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-ol is sourced from PubChem (CID 6918601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).