1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone

C22H32N2O3 — CID 42589687

IUPAC1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CNC3CCCCC3)ccc21
InChIInChI=1S/C22H32N2O3/c1-4-24-15(2)22(16(3)25)20-12-19(10-11-21(20)24)27-14-18(26)13-23-17-8-6-5-7-9-17/h10-12,17-18,23,26H,4-9,13-14H2,1-3H3/t18-/m0/s1
InChIKeyYDVLWGQVXVQCMC-SFHVURJKSA-N
MW372.51 g/mol
LogP3.83
Rot. Bonds8

About 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone

1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone (PubChem CID 42589687) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone
PubChem CID42589687
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CNC3CCCCC3)ccc21
InChIInChI=1S/C22H32N2O3/c1-4-24-15(2)22(16(3)25)20-12-19(10-11-21(20)24)27-14-18(26)13-23-17-8-6-5-7-9-17/h10-12,17-18,23,26H,4-9,13-14H2,1-3H3/t18-/m0/s1
InChIKeyYDVLWGQVXVQCMC-SFHVURJKSA-N
XLogP3.83
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone with MolForge

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Related Compounds

1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride
CID 73167582
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
1-[1-ethyl-5-[(2S)-3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-2-methylindol-3-yl]ethanone
CID 42589657
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-(cyclopentylamino)-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766012
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
1-(4-chlorophenoxy)-3-(cyclooctylamino)propan-2-ol
CID 60635581

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone?
The IUPAC name of 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone (CID 42589687) is 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone is CCn1c(C)c(C(C)=O)c2cc(OC[C@@H](O)CNC3CCCCC3)ccc21.
What is the InChIKey of 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone?
The InChIKey is YDVLWGQVXVQCMC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-24-15(2)22(16(3)25)20-12-19(10-11-21(20)24)27-14-18(26)13-23-17-8-6-5-7-9-17/h10-12,17-18,23,26H,4-9,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone?
1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone has a molecular weight of 372.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone is sourced from PubChem (CID 42589687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).