2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile

C49H51N9O7S2 — CID 168941026

IUPAC2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(-c3cc(S(=O)(=O)N4CCC4)ccc3N3CC[C@H](OC4CC5CCC4N5c4ncc(S(=O)(=O)N5CC[C@H]5C(=O)N5CCOCC5)cc4-c4cc5ccccc5[nH]4)C3)[nH]c2c1
InChIInChI=1S/C49H51N9O7S2/c50-28-31-6-7-33-24-42(53-41(33)22-31)38-26-36(66(60,61)56-14-3-15-56)9-11-44(38)55-16-12-35(30-55)65-47-25-34-8-10-45(47)58(34)48-39(43-23-32-4-1-2-5-40(32)52-43)27-37(29-51-48)67(62,63)57-17-13-46(57)49(59)54-18-20-64-21-19-54/h1-2,4-7,9,11,22-24,26-27,29,34-35,45-47,52-53H,3,8,10,12-21,25,30H2/t34?,35-,45?,46-,47?/m0/s1
InChIKeyVDFHLNLEHWMBQZ-MVOOYHEQSA-N
MW942.14 g/mol
LogP5.67
Rot. Bonds11

About 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile

2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile (PubChem CID 168941026) has the molecular formula C49H51N9O7S2 and a molecular weight of 942.14 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile
PubChem CID168941026
Molecular FormulaC49H51N9O7S2
Molecular Weight942.14 g/mol
Exact Mass941.34
IUPAC Name2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(-c3cc(S(=O)(=O)N4CCC4)ccc3N3CC[C@H](OC4CC5CCC4N5c4ncc(S(=O)(=O)N5CC[C@H]5C(=O)N5CCOCC5)cc4-c4cc5ccccc5[nH]4)C3)[nH]c2c1
InChIInChI=1S/C49H51N9O7S2/c50-28-31-6-7-33-24-42(53-41(33)22-31)38-26-36(66(60,61)56-14-3-15-56)9-11-44(38)55-16-12-35(30-55)65-47-25-34-8-10-45(47)58(34)48-39(43-23-32-4-1-2-5-40(32)52-43)27-37(29-51-48)67(62,63)57-17-13-46(57)49(59)54-18-20-64-21-19-54/h1-2,4-7,9,11,22-24,26-27,29,34-35,45-47,52-53H,3,8,10,12-21,25,30H2/t34?,35-,45?,46-,47?/m0/s1
InChIKeyVDFHLNLEHWMBQZ-MVOOYHEQSA-N
XLogP5.67
TPSA188.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.14
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile with MolForge

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Related Compounds

[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
CID 168940573
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
CID 168940308
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
CID 168940910
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
CID 168940506
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307377
2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
CID 168941210

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile (CID 168941026) is 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile is N#Cc1ccc2cc(-c3cc(S(=O)(=O)N4CCC4)ccc3N3CC[C@H](OC4CC5CCC4N5c4ncc(S(=O)(=O)N5CC[C@H]5C(=O)N5CCOCC5)cc4-c4cc5ccccc5[nH]4)C3)[nH]c2c1.
What is the InChIKey of 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile?
The InChIKey is VDFHLNLEHWMBQZ-MVOOYHEQSA-N. The full InChI is InChI=1S/C49H51N9O7S2/c50-28-31-6-7-33-24-42(53-41(33)22-31)38-26-36(66(60,61)56-14-3-15-56)9-11-44(38)55-16-12-35(30-55)65-47-25-34-8-10-45(47)58(34)48-39(43-23-32-4-1-2-5-40(32)52-43)27-37(29-51-48)67(62,63)57-17-13-46(57)49(59)54-18-20-64-21-19-54/h1-2,4-7,9,11,22-24,26-27,29,34-35,45-47,52-53H,3,8,10,12-21,25,30H2/t34?,35-,45?,46-,47?/m0/s1.
What are the key properties of 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile?
2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile has a molecular weight of 942.14 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfonyl)-2-[(3S)-3-[[7-[3-(1H-indol-2-yl)-5-[(2S)-2-(morpholine-4-carbonyl)azetidin-1-yl]sulfonyl-2-pyridinyl]-7-azabicyclo[2.2.1]heptan-2-yl]oxy]pyrrolidin-1-yl]phenyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 168941026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).