5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole

C24H30N2O2 — CID 129456503

IUPAC5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole
SMILESCO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C24H30N2O2/c1-19-4-7-22(8-5-19)28-18-24(27-2)11-3-14-26(15-12-24)17-20-6-9-23-21(16-20)10-13-25-23/h4-10,13,16,25H,3,11-12,14-15,17-18H2,1-2H3/t24-/m0/s1
InChIKeyMBEOYNWVDNPOLQ-DEOSSOPVSA-N
MW378.52 g/mol
LogP4.93
Rot. Bonds6

About 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole

5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole (PubChem CID 129456503) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole
PubChem CID129456503
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole
SMILESCO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C24H30N2O2/c1-19-4-7-22(8-5-19)28-18-24(27-2)11-3-14-26(15-12-24)17-20-6-9-23-21(16-20)10-13-25-23/h4-10,13,16,25H,3,11-12,14-15,17-18H2,1-2H3/t24-/m0/s1
InChIKeyMBEOYNWVDNPOLQ-DEOSSOPVSA-N
XLogP4.93
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole?
The IUPAC name of 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole (CID 129456503) is 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole is CO[C@@]1(COc2ccc(C)cc2)CCCN(Cc2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole?
The InChIKey is MBEOYNWVDNPOLQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-19-4-7-22(8-5-19)28-18-24(27-2)11-3-14-26(15-12-24)17-20-6-9-23-21(16-20)10-13-25-23/h4-10,13,16,25H,3,11-12,14-15,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole?
5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole has a molecular weight of 378.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole is sourced from PubChem (CID 129456503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).