N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide

C27H27N5O3 — CID 168758733

IUPACN-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(CC(C)C)C(=O)Nc1cc3ccccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C27H27N5O3/c1-16(2)12-18(24(33)31-22-13-17-8-4-6-10-20(17)29-22)25(34)32-15-27(14-23(32)28-3)19-9-5-7-11-21(19)30-26(27)35/h4-11,13,16,18,23,29H,12,14-15H2,1-2H3,(H,30,35)(H,31,33)/t18?,23-,27-/m0/s1
InChIKeyGLPDRHXQALCQHV-PSRIYKRRSA-N
MW469.55 g/mol
LogP4.14
Rot. Bonds5

About N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide

N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide (PubChem CID 168758733) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide
PubChem CID168758733
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(CC(C)C)C(=O)Nc1cc3ccccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C27H27N5O3/c1-16(2)12-18(24(33)31-22-13-17-8-4-6-10-20(17)29-22)25(34)32-15-27(14-23(32)28-3)19-9-5-7-11-21(19)30-26(27)35/h4-11,13,16,18,23,29H,12,14-15H2,1-2H3,(H,30,35)(H,31,33)/t18?,23-,27-/m0/s1
InChIKeyGLPDRHXQALCQHV-PSRIYKRRSA-N
XLogP4.14
TPSA98.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 156868245
(11bS)-11b-methyl-2-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indole-1,3(2H)-dione
CID 7093484
US11339170, Example 13
CID 165112182
US11339170, Example 18
CID 165112187
US11339170, Example 52
CID 165112219
(5R)-N-(1H-indol-2-yl)-1,5-dimethyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 167510813
Heptanamide, 7-amino-N-(3-methyl-1-phenyl-1H-indol-2-yl)-, monohydrochloride
CID 214352
2H-Isoindole-2-hexanamide, 1,3-dihydro-1,3-dioxo-N-(3-methyl-1-phenyl-1H-indol-2-yl)-
CID 3071683
2H-Isoindole-2-heptanamide, 1,3-dihydro-1,3-dioxo-N-(3-methyl-1-phenyl-1H-indol-2-yl)-
CID 3071684
2H-Isoindole-2-heptanamide, 1,3-dihydro-1,3-dioxo-N-(3-ethyl-1-phenyl-1H-indol-2-yl)-
CID 3071689
2H-Isoindole-2-heptanamide, 1,3-dihydro-1,3-dioxo-N-(3-(1-methylethyl)-1-phenyl-1H-indol-2-yl)-
CID 3071690
N-[[4-[[(2-amino-1H-indole-3-carbonyl)amino]methyl]phenyl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 145949623

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide?
The IUPAC name of N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide (CID 168758733) is N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide.
What is the SMILES notation for N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide?
The canonical SMILES for N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(CC(C)C)C(=O)Nc1cc3ccccc3[nH]1)C(=O)Nc1ccccc12.
What is the InChIKey of N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide?
The InChIKey is GLPDRHXQALCQHV-PSRIYKRRSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-16(2)12-18(24(33)31-22-13-17-8-4-6-10-20(17)29-22)25(34)32-15-27(14-23(32)28-3)19-9-5-7-11-21(19)30-26(27)35/h4-11,13,16,18,23,29H,12,14-15H2,1-2H3,(H,30,35)(H,31,33)/t18?,23-,27-/m0/s1.
What are the key properties of N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide?
N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide has a molecular weight of 469.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide is sourced from PubChem (CID 168758733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).