N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide

C33H39F2N5O5 — CID 155020282

IUPACN-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCOCCN1CCC2(CC1)CCN(C(=O)c1cc3cc(N4CCC(O)(C(=O)NCc5cc(F)cc(F)c5)C4=O)ccc3[nH]1)CC2
InChIInChI=1S/C33H39F2N5O5/c1-45-15-14-38-9-4-32(5-10-38)6-11-39(12-7-32)29(41)28-19-23-18-26(2-3-27(23)37-28)40-13-8-33(44,31(40)43)30(42)36-21-22-16-24(34)20-25(35)17-22/h2-3,16-20,37,44H,4-15,21H2,1H3,(H,36,42)
InChIKeyVEVARWLEHOYOAS-UHFFFAOYSA-N
MW623.70 g/mol
LogP3.19
Rot. Bonds8

About N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 155020282) has the molecular formula C33H39F2N5O5 and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID155020282
Molecular FormulaC33H39F2N5O5
Molecular Weight623.70 g/mol
Exact Mass623.29
IUPAC NameN-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCOCCN1CCC2(CC1)CCN(C(=O)c1cc3cc(N4CCC(O)(C(=O)NCc5cc(F)cc(F)c5)C4=O)ccc3[nH]1)CC2
InChIInChI=1S/C33H39F2N5O5/c1-45-15-14-38-9-4-32(5-10-38)6-11-39(12-7-32)29(41)28-19-23-18-26(2-3-27(23)37-28)40-13-8-33(44,31(40)43)30(42)36-21-22-16-24(34)20-25(35)17-22/h2-3,16-20,37,44H,4-15,21H2,1H3,(H,36,42)
InChIKeyVEVARWLEHOYOAS-UHFFFAOYSA-N
XLogP3.19
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide (CID 155020282) is N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide is COCCN1CCC2(CC1)CCN(C(=O)c1cc3cc(N4CCC(O)(C(=O)NCc5cc(F)cc(F)c5)C4=O)ccc3[nH]1)CC2.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is VEVARWLEHOYOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O5/c1-45-15-14-38-9-4-32(5-10-38)6-11-39(12-7-32)29(41)28-19-23-18-26(2-3-27(23)37-28)40-13-8-33(44,31(40)43)30(42)36-21-22-16-24(34)20-25(35)17-22/h2-3,16-20,37,44H,4-15,21H2,1H3,(H,36,42).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 623.70 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-[2-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-indol-5-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155020282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).