N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide

C33H41FN4O2 — CID 18713523

IUPACN-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1ccc2cccc(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](C4CC4)C3)c21
InChIInChI=1S/C33H41FN4O2/c1-23(39)35-15-3-16-37-19-14-27-4-2-5-30(32(27)37)33(40)38-21-28(31(22-38)26-6-7-26)20-36-17-12-25(13-18-36)24-8-10-29(34)11-9-24/h2,4-5,8-11,14,19,25-26,28,31H,3,6-7,12-13,15-18,20-22H2,1H3,(H,35,39)/t28-,31+/m1/s1
InChIKeyDJWYDDMSQUNODB-MVSFAKPFSA-N
MW544.72 g/mol
LogP5.28
Rot. Bonds9

About N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide

N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide (PubChem CID 18713523) has the molecular formula C33H41FN4O2 and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide
PubChem CID18713523
Molecular FormulaC33H41FN4O2
Molecular Weight544.72 g/mol
Exact Mass544.32
IUPAC NameN-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1ccc2cccc(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](C4CC4)C3)c21
InChIInChI=1S/C33H41FN4O2/c1-23(39)35-15-3-16-37-19-14-27-4-2-5-30(32(27)37)33(40)38-21-28(31(22-38)26-6-7-26)20-36-17-12-25(13-18-36)24-8-10-29(34)11-9-24/h2,4-5,8-11,14,19,25-26,28,31H,3,6-7,12-13,15-18,20-22H2,1H3,(H,35,39)/t28-,31+/m1/s1
InChIKeyDJWYDDMSQUNODB-MVSFAKPFSA-N
XLogP5.28
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide (CID 18713523) is N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide is CC(=O)NCCCn1ccc2cccc(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](C4CC4)C3)c21.
What is the InChIKey of N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide?
The InChIKey is DJWYDDMSQUNODB-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H41FN4O2/c1-23(39)35-15-3-16-37-19-14-27-4-2-5-30(32(27)37)33(40)38-21-28(31(22-38)26-6-7-26)20-36-17-12-25(13-18-36)24-8-10-29(34)11-9-24/h2,4-5,8-11,14,19,25-26,28,31H,3,6-7,12-13,15-18,20-22H2,1H3,(H,35,39)/t28-,31+/m1/s1.
What are the key properties of N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide?
N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide has a molecular weight of 544.72 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]acetamide is sourced from PubChem (CID 18713523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).