(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol

C14H19NO2 — CID 166734633

IUPAC(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol
SMILESCc1c(C(C)C)c2cc(C(O)O)ccc2n1C
InChIInChI=1S/C14H19NO2/c1-8(2)13-9(3)15(4)12-6-5-10(14(16)17)7-11(12)13/h5-8,14,16-17H,1-4H3
InChIKeyLXWAEZSDSWTPAK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.59
Rot. Bonds2

About (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol

(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol (PubChem CID 166734633) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol.

Molecular Properties

Compound Name(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol
PubChem CID166734633
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol
SMILESCc1c(C(C)C)c2cc(C(O)O)ccc2n1C
InChIInChI=1S/C14H19NO2/c1-8(2)13-9(3)15(4)12-6-5-10(14(16)17)7-11(12)13/h5-8,14,16-17H,1-4H3
InChIKeyLXWAEZSDSWTPAK-UHFFFAOYSA-N
XLogP2.59
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol?
The IUPAC name of (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol (CID 166734633) is (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol.
What is the SMILES notation for (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol?
The canonical SMILES for (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol is Cc1c(C(C)C)c2cc(C(O)O)ccc2n1C.
What is the InChIKey of (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol?
The InChIKey is LXWAEZSDSWTPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8(2)13-9(3)15(4)12-6-5-10(14(16)17)7-11(12)13/h5-8,14,16-17H,1-4H3.
What are the key properties of (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol?
(1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol has a molecular weight of 233.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethyl-3-propan-2-ylindol-5-yl)methanediol is sourced from PubChem (CID 166734633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).