[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate

C24H22ClF2N5O6 — CID 130301608

IUPAC[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H22ClF2N5O6/c1-37-24(36)38-12-8-19(21(33)29-9-14-16(26)7-6-15(25)20(14)27)32(10-12)23(35)30-17-11-31(22(28)34)18-5-3-2-4-13(17)18/h2-7,11-12,19H,8-10H2,1H3,(H2,28,34)(H,29,33)(H,30,35)/t12-,19-/m0/s1
InChIKeyYGQOOOUGPIRDGL-BUXKBTBVSA-N
MW549.92 g/mol
LogP3.57
Rot. Bonds5

About [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate

[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate (PubChem CID 130301608) has the molecular formula C24H22ClF2N5O6 and a molecular weight of 549.92 g/mol. Its IUPAC name is [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
PubChem CID130301608
Molecular FormulaC24H22ClF2N5O6
Molecular Weight549.92 g/mol
Exact Mass549.12
IUPAC Name[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H22ClF2N5O6/c1-37-24(36)38-12-8-19(21(33)29-9-14-16(26)7-6-15(25)20(14)27)32(10-12)23(35)30-17-11-31(22(28)34)18-5-3-2-4-13(17)18/h2-7,11-12,19H,8-10H2,1H3,(H2,28,34)(H,29,33)(H,30,35)/t12-,19-/m0/s1
InChIKeyYGQOOOUGPIRDGL-BUXKBTBVSA-N
XLogP3.57
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.92
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate?
The IUPAC name of [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate (CID 130301608) is [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate.
What is the SMILES notation for [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate?
The canonical SMILES for [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate is COC(=O)O[C@H]1C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate?
The InChIKey is YGQOOOUGPIRDGL-BUXKBTBVSA-N. The full InChI is InChI=1S/C24H22ClF2N5O6/c1-37-24(36)38-12-8-19(21(33)29-9-14-16(26)7-6-15(25)20(14)27)32(10-12)23(35)30-17-11-31(22(28)34)18-5-3-2-4-13(17)18/h2-7,11-12,19H,8-10H2,1H3,(H2,28,34)(H,29,33)(H,30,35)/t12-,19-/m0/s1.
What are the key properties of [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate?
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate has a molecular weight of 549.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate is sourced from PubChem (CID 130301608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).