[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate

C28H27FN4O3 — CID 174992929

IUPAC[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1C[C@@H](CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)N(Cc2ccccc2)C1
InChIInChI=1S/C28H27FN4O3/c29-22-10-8-19(9-11-22)20-6-7-21-13-26(32-25(21)12-20)27(34)31-15-23-14-24(36-28(30)35)17-33(23)16-18-4-2-1-3-5-18/h1-13,23-24,32H,14-17H2,(H2,30,35)(H,31,34)/t23-,24-/m0/s1
InChIKeySDJVCMFNSMBYPN-ZEQRLZLVSA-N
MW486.55 g/mol
LogP4.44
Rot. Bonds7

About [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate

[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate (PubChem CID 174992929) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate
PubChem CID174992929
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1C[C@@H](CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)N(Cc2ccccc2)C1
InChIInChI=1S/C28H27FN4O3/c29-22-10-8-19(9-11-22)20-6-7-21-13-26(32-25(21)12-20)27(34)31-15-23-14-24(36-28(30)35)17-33(23)16-18-4-2-1-3-5-18/h1-13,23-24,32H,14-17H2,(H2,30,35)(H,31,34)/t23-,24-/m0/s1
InChIKeySDJVCMFNSMBYPN-ZEQRLZLVSA-N
XLogP4.44
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate (CID 174992929) is [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate is NC(=O)O[C@H]1C[C@@H](CNC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)N(Cc2ccccc2)C1.
What is the InChIKey of [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate?
The InChIKey is SDJVCMFNSMBYPN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-22-10-8-19(9-11-22)20-6-7-21-13-26(32-25(21)12-20)27(34)31-15-23-14-24(36-28(30)35)17-33(23)16-18-4-2-1-3-5-18/h1-13,23-24,32H,14-17H2,(H2,30,35)(H,31,34)/t23-,24-/m0/s1.
What are the key properties of [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate?
[(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate has a molecular weight of 486.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-benzyl-5-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 174992929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).