N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide

C27H32N4O3S — CID 168940550

IUPACN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide
SMILESCc1ccc2cc(-c3cc(S(=O)N(C)CC(=O)N4CC5(COC5)C4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C27H32N4O3S/c1-19-5-6-20-12-24(28-23(20)11-19)22-13-21(7-8-25(22)30-9-3-4-10-30)35(33)29(2)14-26(32)31-15-27(16-31)17-34-18-27/h5-8,11-13,28H,3-4,9-10,14-18H2,1-2H3
InChIKeyLJQGATLELQIYLX-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.56
Rot. Bonds6

About N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide

N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide (PubChem CID 168940550) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide.

Molecular Properties

Compound NameN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide
PubChem CID168940550
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide
SMILESCc1ccc2cc(-c3cc(S(=O)N(C)CC(=O)N4CC5(COC5)C4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C27H32N4O3S/c1-19-5-6-20-12-24(28-23(20)11-19)22-13-21(7-8-25(22)30-9-3-4-10-30)35(33)29(2)14-26(32)31-15-27(16-31)17-34-18-27/h5-8,11-13,28H,3-4,9-10,14-18H2,1-2H3
InChIKeyLJQGATLELQIYLX-UHFFFAOYSA-N
XLogP3.56
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940909
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
N-methyl-2-[methyl-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 168940511
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine
CID 168940719
3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168941161
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-6-methyl-1H-indole-2-carboxamide
CID 146125832
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
7-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-quinolin-2-one
CID 53174869
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide?
The IUPAC name of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide (CID 168940550) is N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide.
What is the SMILES notation for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide?
The canonical SMILES for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide is Cc1ccc2cc(-c3cc(S(=O)N(C)CC(=O)N4CC5(COC5)C4)ccc3N3CCCC3)[nH]c2c1.
What is the InChIKey of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide?
The InChIKey is LJQGATLELQIYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-19-5-6-20-12-24(28-23(20)11-19)22-13-21(7-8-25(22)30-9-3-4-10-30)35(33)29(2)14-26(32)31-15-27(16-31)17-34-18-27/h5-8,11-13,28H,3-4,9-10,14-18H2,1-2H3.
What are the key properties of N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide?
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide has a molecular weight of 492.65 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide is sourced from PubChem (CID 168940550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).