(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid

C17H20N2O3 — CID 120692866

IUPAC(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc2c(C)cc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-4-5-6-13(17(21)22)19-16(20)15-9-12-11(3)7-10(2)8-14(12)18-15/h4-5,7-9,13,18H,6H2,1-3H3,(H,19,20)(H,21,22)/b5-4+
InChIKeySANSMAIGQQKKMD-SNAWJCMRSA-N
MW300.36 g/mol
LogP2.93
Rot. Bonds5

About (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid

(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692866) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid
PubChem CID120692866
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc2c(C)cc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-4-5-6-13(17(21)22)19-16(20)15-9-12-11(3)7-10(2)8-14(12)18-15/h4-5,7-9,13,18H,6H2,1-3H3,(H,19,20)(H,21,22)/b5-4+
InChIKeySANSMAIGQQKKMD-SNAWJCMRSA-N
XLogP2.93
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694707
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
N-(1-methoxypropan-2-yl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 2823670
N-[(2S)-1-methoxypropan-2-yl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 6934364
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188123
4,6-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 46420954
4,6-dimethyl-N-[(2S)-2-methylbutyl]-1H-indole-2-carboxamide
CID 124674116
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
4,6-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-1H-indole-2-carboxamide
CID 38432063
(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
CID 120693244
N-(4-fluorophenyl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 46669157
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid (CID 120692866) is (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc2c(C)cc(C)cc2[nH]1)C(=O)O.
What is the InChIKey of (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid?
The InChIKey is SANSMAIGQQKKMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-5-6-13(17(21)22)19-16(20)15-9-12-11(3)7-10(2)8-14(12)18-15/h4-5,7-9,13,18H,6H2,1-3H3,(H,19,20)(H,21,22)/b5-4+.
What are the key properties of (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).