3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one

C31H31ClFN3O7S — CID 11169689

IUPAC3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(F)C[C@H]3C(=O)N3CCC3)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C31H31ClFN3O7S/c1-41-21-10-12-28(27(17-21)43-3)44(39,40)36-24-11-9-19(32)15-23(24)31(30(36)38,22-7-4-5-8-26(22)42-2)35-18-20(33)16-25(35)29(37)34-13-6-14-34/h4-5,7-12,15,17,20,25H,6,13-14,16,18H2,1-3H3/t20?,25-,31?/m0/s1
InChIKeyWDGJREAHKIGUOY-CMGXZUGXSA-N
MW644.12 g/mol
LogP3.99
Rot. Bonds8

About 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one

3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one (PubChem CID 11169689) has the molecular formula C31H31ClFN3O7S and a molecular weight of 644.12 g/mol. Its IUPAC name is 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one
PubChem CID11169689
Molecular FormulaC31H31ClFN3O7S
Molecular Weight644.12 g/mol
Exact Mass643.16
IUPAC Name3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(F)C[C@H]3C(=O)N3CCC3)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C31H31ClFN3O7S/c1-41-21-10-12-28(27(17-21)43-3)44(39,40)36-24-11-9-19(32)15-23(24)31(30(36)38,22-7-4-5-8-26(22)42-2)35-18-20(33)16-25(35)29(37)34-13-6-14-34/h4-5,7-12,15,17,20,25H,6,13-14,16,18H2,1-3H3/t20?,25-,31?/m0/s1
InChIKeyWDGJREAHKIGUOY-CMGXZUGXSA-N
XLogP3.99
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one?
The IUPAC name of 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one (CID 11169689) is 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one.
What is the SMILES notation for 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one?
The canonical SMILES for 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(F)C[C@H]3C(=O)N3CCC3)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one?
The InChIKey is WDGJREAHKIGUOY-CMGXZUGXSA-N. The full InChI is InChI=1S/C31H31ClFN3O7S/c1-41-21-10-12-28(27(17-21)43-3)44(39,40)36-24-11-9-19(32)15-23(24)31(30(36)38,22-7-4-5-8-26(22)42-2)35-18-20(33)16-25(35)29(37)34-13-6-14-34/h4-5,7-12,15,17,20,25H,6,13-14,16,18H2,1-3H3/t20?,25-,31?/m0/s1.
What are the key properties of 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one?
3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one has a molecular weight of 644.12 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one is sourced from PubChem (CID 11169689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).