4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol

C27H29NO — CID 132583299

IUPAC4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol
SMILESCc1ccc2c(C)c(C(c3ccccc3)c3cc(C(C)(C)C)ccc3O)[nH]c2c1
InChIInChI=1S/C27H29NO/c1-17-11-13-21-18(2)26(28-23(21)15-17)25(19-9-7-6-8-10-19)22-16-20(27(3,4)5)12-14-24(22)29/h6-16,25,28-29H,1-5H3
InChIKeyKMRWTEMBMGESNF-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.97
Rot. Bonds3

About 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol

4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol (PubChem CID 132583299) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol
PubChem CID132583299
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol
SMILESCc1ccc2c(C)c(C(c3ccccc3)c3cc(C(C)(C)C)ccc3O)[nH]c2c1
InChIInChI=1S/C27H29NO/c1-17-11-13-21-18(2)26(28-23(21)15-17)25(19-9-7-6-8-10-19)22-16-20(27(3,4)5)12-14-24(22)29/h6-16,25,28-29H,1-5H3
InChIKeyKMRWTEMBMGESNF-UHFFFAOYSA-N
XLogP6.97
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol (CID 132583299) is 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol is Cc1ccc2c(C)c(C(c3ccccc3)c3cc(C(C)(C)C)ccc3O)[nH]c2c1.
What is the InChIKey of 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol?
The InChIKey is KMRWTEMBMGESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO/c1-17-11-13-21-18(2)26(28-23(21)15-17)25(19-9-7-6-8-10-19)22-16-20(27(3,4)5)12-14-24(22)29/h6-16,25,28-29H,1-5H3.
What are the key properties of 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol?
4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol has a molecular weight of 383.54 g/mol, XLogP of 6.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3,6-dimethyl-1H-indol-2-yl)-phenylmethyl]phenol is sourced from PubChem (CID 132583299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).