5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole

C19H20ClNO — CID 117177290

IUPAC5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole
SMILESCc1ccc(OCc2cc3cc(Cl)ccc3n2C(C)C)cc1
InChIInChI=1S/C19H20ClNO/c1-13(2)21-17(11-15-10-16(20)6-9-19(15)21)12-22-18-7-4-14(3)5-8-18/h4-11,13H,12H2,1-3H3
InChIKeyZXJRPNVQHCZDTD-UHFFFAOYSA-N
MW313.83 g/mol
LogP5.76
Rot. Bonds4

About 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole

5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole (PubChem CID 117177290) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole.

Molecular Properties

Compound Name5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole
PubChem CID117177290
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole
SMILESCc1ccc(OCc2cc3cc(Cl)ccc3n2C(C)C)cc1
InChIInChI=1S/C19H20ClNO/c1-13(2)21-17(11-15-10-16(20)6-9-19(15)21)12-22-18-7-4-14(3)5-8-18/h4-11,13H,12H2,1-3H3
InChIKeyZXJRPNVQHCZDTD-UHFFFAOYSA-N
XLogP5.76
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.83
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenoxy)methyl]-5-methyl-1-propan-2-ylindole
CID 117185478
3-[(6-chloro-1-propan-2-ylindol-2-yl)methoxy]phenol
CID 117180731
2-[(4-methylphenoxy)methyl]-1-propan-2-ylindol-4-amine
CID 117173920
2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
CID 117121626
2-[(4-hydroxyphenoxy)methyl]-1-propan-2-ylindol-6-ol
CID 117180764
6-chloro-2-[(2-methylphenoxy)methyl]-1-propan-2-ylindole
CID 117180665
5-chloro-1-methyl-2-[(3-methylphenoxy)methyl]indole
CID 117176751
5-chloro-2-(piperidin-1-ylmethyl)-1-propan-2-ylindole
CID 117177143
5-chloro-1-ethyl-2-(phenoxymethyl)indole
CID 117177204
N-[(5-chloro-1-propan-2-ylindol-2-yl)methyl]cyclopentanamine
CID 117177106
3-[(6-methyl-1-propan-2-ylindol-2-yl)methoxy]phenol
CID 117186036
5-chloro-2-[(3-chlorophenoxy)methyl]-1-methylindole
CID 117176769

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole?
The IUPAC name of 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole (CID 117177290) is 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole.
What is the SMILES notation for 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole?
The canonical SMILES for 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole is Cc1ccc(OCc2cc3cc(Cl)ccc3n2C(C)C)cc1.
What is the InChIKey of 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole?
The InChIKey is ZXJRPNVQHCZDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-13(2)21-17(11-15-10-16(20)6-9-19(15)21)12-22-18-7-4-14(3)5-8-18/h4-11,13H,12H2,1-3H3.
What are the key properties of 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole?
5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole has a molecular weight of 313.83 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methylphenoxy)methyl]-1-propan-2-ylindole is sourced from PubChem (CID 117177290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).