N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide

C21H24N2O3S — CID 66849800

IUPACN-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
SMILESCc1cccc2[nH]cc(SC(CC(C)C)C(=O)Nc3c(O)cccc3O)c12
InChIInChI=1S/C21H24N2O3S/c1-12(2)10-17(21(26)23-20-15(24)8-5-9-16(20)25)27-18-11-22-14-7-4-6-13(3)19(14)18/h4-9,11-12,17,22,24-25H,10H2,1-3H3,(H,23,26)
InChIKeyHGKBAWJZQJMHQO-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.03
Rot. Bonds6

About N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide

N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide (PubChem CID 66849800) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide.

Molecular Properties

Compound NameN-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
PubChem CID66849800
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
SMILESCc1cccc2[nH]cc(SC(CC(C)C)C(=O)Nc3c(O)cccc3O)c12
InChIInChI=1S/C21H24N2O3S/c1-12(2)10-17(21(26)23-20-15(24)8-5-9-16(20)25)27-18-11-22-14-7-4-6-13(3)19(14)18/h4-9,11-12,17,22,24-25H,10H2,1-3H3,(H,23,26)
InChIKeyHGKBAWJZQJMHQO-UHFFFAOYSA-N
XLogP5.03
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-hydroxyethyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
CID 66856968
(2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid
CID 66888752
(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid
CID 66888991
3-benzylsulfanyl-4-methyl-1H-indole
CID 132523348
N-(2,6-dimethylphenyl)-4-methyl-2-(methylamino)pentanamide
CID 110838096
2-(2-chlorophenyl)-1-(4-methyl-1H-indol-3-yl)ethanone
CID 43163365
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
4-methyl-3-propan-2-yl-1H-indole
CID 123915873
2-amino-3-(1H-indol-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 43841967
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide?
The IUPAC name of N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide (CID 66849800) is N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide.
What is the SMILES notation for N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide?
The canonical SMILES for N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide is Cc1cccc2[nH]cc(SC(CC(C)C)C(=O)Nc3c(O)cccc3O)c12.
What is the InChIKey of N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide?
The InChIKey is HGKBAWJZQJMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-12(2)10-17(21(26)23-20-15(24)8-5-9-16(20)25)27-18-11-22-14-7-4-6-13(3)19(14)18/h4-9,11-12,17,22,24-25H,10H2,1-3H3,(H,23,26).
What are the key properties of N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide?
N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide has a molecular weight of 384.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dihydroxyphenyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide is sourced from PubChem (CID 66849800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).