benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C42H42F2N4O4 — CID 66813200

IUPACbenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1Cc1c(C2Nc3cc(F)ccc3C2C[C@@H]2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C42H42F2N4O4/c43-29-15-17-33-35(23-31-13-7-19-47(31)41(49)51-25-27-9-3-1-4-10-27)39(45-37(33)21-29)40-36(34-18-16-30(44)22-38(34)46-40)24-32-14-8-20-48(32)42(50)52-26-28-11-5-2-6-12-28/h1-6,9-12,15-18,21-22,31-32,35,39,45-46H,7-8,13-14,19-20,23-26H2/t31-,32-,35?,39?/m0/s1
InChIKeyDNCRPLGSUMDUGJ-WZSQJHENSA-N
MW704.82 g/mol
LogP9.23
Rot. Bonds9

About benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 66813200) has the molecular formula C42H42F2N4O4 and a molecular weight of 704.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID66813200
Molecular FormulaC42H42F2N4O4
Molecular Weight704.82 g/mol
Exact Mass704.32
IUPAC Namebenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1Cc1c(C2Nc3cc(F)ccc3C2C[C@@H]2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C42H42F2N4O4/c43-29-15-17-33-35(23-31-13-7-19-47(31)41(49)51-25-27-9-3-1-4-10-27)39(45-37(33)21-29)40-36(34-18-16-30(44)22-38(34)46-40)24-32-14-8-20-48(32)42(50)52-26-28-11-5-2-6-12-28/h1-6,9-12,15-18,21-22,31-32,35,39,45-46H,7-8,13-14,19-20,23-26H2/t31-,32-,35?,39?/m0/s1
InChIKeyDNCRPLGSUMDUGJ-WZSQJHENSA-N
XLogP9.23
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 66813200) is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1Cc1c(C2Nc3cc(F)ccc3C2C[C@@H]2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(F)ccc12.
What is the InChIKey of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DNCRPLGSUMDUGJ-WZSQJHENSA-N. The full InChI is InChI=1S/C42H42F2N4O4/c43-29-15-17-33-35(23-31-13-7-19-47(31)41(49)51-25-27-9-3-1-4-10-27)39(45-37(33)21-29)40-36(34-18-16-30(44)22-38(34)46-40)24-32-14-8-20-48(32)42(50)52-26-28-11-5-2-6-12-28/h1-6,9-12,15-18,21-22,31-32,35,39,45-46H,7-8,13-14,19-20,23-26H2/t31-,32-,35?,39?/m0/s1.
What are the key properties of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 704.82 g/mol, XLogP of 9.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66813200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).