3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate

C46H66ClF2N3O7S — CID 137488367

IUPAC3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate
SMILESC=C(C)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCS(=O)(=O)OCCCOCCCCCCCCCCCCCCCCC)ccc12
InChIInChI=1S/C46H66ClF2N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-57-26-20-27-59-60(55,56)34-58-38-23-24-39-40(35(2)3)32-51(42(39)29-38)33-44(53)52-31-37(48)28-43(52)46(54)50-30-36-21-19-22-41(47)45(36)49/h19,21-24,29,32,37,43H,2,4-18,20,25-28,30-31,33-34H2,1,3H3,(H,50,54)/t37-,43+/m1/s1
InChIKeyFQKPHNIKNXXKEW-RQSCIUFGSA-N
MW878.56 g/mol
LogP10.68
Rot. Bonds30

About 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate

3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate (PubChem CID 137488367) has the molecular formula C46H66ClF2N3O7S and a molecular weight of 878.56 g/mol. Its IUPAC name is 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate.

Molecular Properties

Compound Name3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate
PubChem CID137488367
Molecular FormulaC46H66ClF2N3O7S
Molecular Weight878.56 g/mol
Exact Mass877.43
IUPAC Name3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate
SMILESC=C(C)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCS(=O)(=O)OCCCOCCCCCCCCCCCCCCCCC)ccc12
InChIInChI=1S/C46H66ClF2N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-57-26-20-27-59-60(55,56)34-58-38-23-24-39-40(35(2)3)32-51(42(39)29-38)33-44(53)52-31-37(48)28-43(52)46(54)50-30-36-21-19-22-41(47)45(36)49/h19,21-24,29,32,37,43H,2,4-18,20,25-28,30-31,33-34H2,1,3H3,(H,50,54)/t37-,43+/m1/s1
InChIKeyFQKPHNIKNXXKEW-RQSCIUFGSA-N
XLogP10.68
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.56
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate?
The IUPAC name of 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate (CID 137488367) is 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate.
What is the SMILES notation for 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate?
The canonical SMILES for 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate is C=C(C)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCS(=O)(=O)OCCCOCCCCCCCCCCCCCCCCC)ccc12.
What is the InChIKey of 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate?
The InChIKey is FQKPHNIKNXXKEW-RQSCIUFGSA-N. The full InChI is InChI=1S/C46H66ClF2N3O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-57-26-20-27-59-60(55,56)34-58-38-23-24-39-40(35(2)3)32-51(42(39)29-38)33-44(53)52-31-37(48)28-43(52)46(54)50-30-36-21-19-22-41(47)45(36)49/h19,21-24,29,32,37,43H,2,4-18,20,25-28,30-31,33-34H2,1,3H3,(H,50,54)/t37-,43+/m1/s1.
What are the key properties of 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate?
3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate has a molecular weight of 878.56 g/mol, XLogP of 10.68, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecoxypropyl [1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-prop-1-en-2-ylindol-6-yl]oxymethanesulfonate is sourced from PubChem (CID 137488367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).