(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol

C29H26N2O3S — CID 138592968

IUPAC(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol
SMILESCc1ccc2[nH]c(C(O)NCc3ccc(S(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2c1
InChIInChI=1S/C29H26N2O3S/c1-20-7-16-27-24(17-20)18-28(31-27)29(32)30-19-21-8-12-25(13-9-21)35(33,34)26-14-10-23(11-15-26)22-5-3-2-4-6-22/h2-18,29-32H,19H2,1H3
InChIKeyFYXUMZJEWPRJNS-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.76
Rot. Bonds7

About (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol

(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol (PubChem CID 138592968) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol.

Molecular Properties

Compound Name(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol
PubChem CID138592968
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol
SMILESCc1ccc2[nH]c(C(O)NCc3ccc(S(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2c1
InChIInChI=1S/C29H26N2O3S/c1-20-7-16-27-24(17-20)18-28(31-27)29(32)30-19-21-8-12-25(13-9-21)35(33,34)26-14-10-23(11-15-26)22-5-3-2-4-6-22/h2-18,29-32H,19H2,1H3
InChIKeyFYXUMZJEWPRJNS-UHFFFAOYSA-N
XLogP5.76
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol?
The IUPAC name of (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol (CID 138592968) is (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol.
What is the SMILES notation for (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol?
The canonical SMILES for (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol is Cc1ccc2[nH]c(C(O)NCc3ccc(S(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2c1.
What is the InChIKey of (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol?
The InChIKey is FYXUMZJEWPRJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-20-7-16-27-24(17-20)18-28(31-27)29(32)30-19-21-8-12-25(13-9-21)35(33,34)26-14-10-23(11-15-26)22-5-3-2-4-6-22/h2-18,29-32H,19H2,1H3.
What are the key properties of (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol?
(5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol has a molecular weight of 482.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-indol-2-yl)-[[4-(4-phenylphenyl)sulfonylphenyl]methylamino]methanol is sourced from PubChem (CID 138592968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).