[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone

C23H26N2O4S — CID 100713819

IUPAC[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H26N2O4S/c1-16(2)30(27,28)20-9-7-17(8-10-20)23(26)25-11-12-29-15-19(25)13-18-14-24-22-6-4-3-5-21(18)22/h3-10,14,16,19,24H,11-13,15H2,1-2H3/t19-/m0/s1
InChIKeyLBQVYFPWQFWQIA-IBGZPJMESA-N
MW426.54 g/mol
LogP3.43
Rot. Bonds5

About [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone

[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 100713819) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID100713819
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H26N2O4S/c1-16(2)30(27,28)20-9-7-17(8-10-20)23(26)25-11-12-29-15-19(25)13-18-14-24-22-6-4-3-5-21(18)22/h3-10,14,16,19,24H,11-13,15H2,1-2H3/t19-/m0/s1
InChIKeyLBQVYFPWQFWQIA-IBGZPJMESA-N
XLogP3.43
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(difluoromethoxy)phenyl]-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]methanone
CID 100713757
[3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(3-pyrrolidin-1-ylphenyl)methanone
CID 138058230
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 87947111
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113086455
(2S)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 100713786
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 87947286
2-amino-3-(1H-indol-3-yl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774384
(3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone
CID 87940159
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
[3-(hydroxymethyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 112531994

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone (CID 100713819) is [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is LBQVYFPWQFWQIA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16(2)30(27,28)20-9-7-17(8-10-20)23(26)25-11-12-29-15-19(25)13-18-14-24-22-6-4-3-5-21(18)22/h3-10,14,16,19,24H,11-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 426.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 100713819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).