(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid

C16H19NO2 — CID 82279157

IUPAC(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
SMILESCc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+
InChIKeyKOQKAEWEZARHAQ-MDWZMJQESA-N
MW257.33 g/mol
LogP3.91
Rot. Bonds3

About (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid

(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid (PubChem CID 82279157) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
PubChem CID82279157
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
SMILESCc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+
InChIKeyKOQKAEWEZARHAQ-MDWZMJQESA-N
XLogP3.91
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279146
N,N-diethyl-2,7-dimethyl-1H-indole-3-carboxamide
CID 110855138
2-methyl-1-(2-methyl-7-propan-2-yl-1H-indol-3-yl)propan-1-one
CID 82279196
2,7-dimethyl-N-propyl-1H-indole-3-carboxamide
CID 65335219
1-(2,7-dimethyl-1H-indol-3-yl)cyclopropane-1-carboxylic acid
CID 82278474
7-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 65335195
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
7-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 65335303
3-hydroxy-7-methyl-1H-indole-2-carboxylic acid
CID 54725333
2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine
CID 6612556
2-[7-methyl-2-(2-methylphenyl)-1H-indol-3-yl]prop-2-enoic acid
CID 176958563
N-[(2,7-dimethyl-1H-indol-3-yl)methyl]ethanamine
CID 65335557

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid (CID 82279157) is (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid is Cc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The InChIKey is KOQKAEWEZARHAQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+.
What are the key properties of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 82279157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).