(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid

C17H21NO2 — CID 82306158

IUPAC(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
SMILESCc1[nH]c2ccccc2c1/C(=C\C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H21NO2/c1-11-16(13-7-5-6-8-14(13)18-11)12(9-15(19)20)10-17(2,3)4/h5-9,18H,10H2,1-4H3,(H,19,20)/b12-9-
InChIKeyKIDAVMNQKPFQIW-XFXZXTDPSA-N
MW271.36 g/mol
LogP4.38
Rot. Bonds3

About (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid

(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid (PubChem CID 82306158) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
PubChem CID82306158
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
SMILESCc1[nH]c2ccccc2c1/C(=C\C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H21NO2/c1-11-16(13-7-5-6-8-14(13)18-11)12(9-15(19)20)10-17(2,3)4/h5-9,18H,10H2,1-4H3,(H,19,20)/b12-9-
InChIKeyKIDAVMNQKPFQIW-XFXZXTDPSA-N
XLogP4.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
CID 170645728
CID 170645728
3,3-dimethyl-N-(2-methyl-1H-indol-3-yl)butanamide
CID 146109310
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
N-(2-hydroxy-2-phenylpropyl)-2-methyl-1H-indole-3-carboxamide
CID 111825055
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
CID 82289641

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid?
The IUPAC name of (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid (CID 82306158) is (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid.
What is the SMILES notation for (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid?
The canonical SMILES for (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid is Cc1[nH]c2ccccc2c1/C(=C\C(=O)O)CC(C)(C)C.
What is the InChIKey of (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid?
The InChIKey is KIDAVMNQKPFQIW-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-16(13-7-5-6-8-14(13)18-11)12(9-15(19)20)10-17(2,3)4/h5-9,18H,10H2,1-4H3,(H,19,20)/b12-9-.
What are the key properties of (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid?
(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid is sourced from PubChem (CID 82306158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).