[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone

C20H25N3O — CID 137282234

IUPAC[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)/N=C1\CC=C(c2ccc3c(c2)CCN3C(=O)C2CC2)N1
InChIInChI=1S/C20H25N3O/c1-20(2,3)22-18-9-7-16(21-18)14-6-8-17-15(12-14)10-11-23(17)19(24)13-4-5-13/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,21,22)
InChIKeyDKUJTLZWRXRQKR-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.52
Rot. Bonds2

About [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone

[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 137282234) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
PubChem CID137282234
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)/N=C1\CC=C(c2ccc3c(c2)CCN3C(=O)C2CC2)N1
InChIInChI=1S/C20H25N3O/c1-20(2,3)22-18-9-7-16(21-18)14-6-8-17-15(12-14)10-11-23(17)19(24)13-4-5-13/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,21,22)
InChIKeyDKUJTLZWRXRQKR-UHFFFAOYSA-N
XLogP3.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(Piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]butan-1-one
CID 132240698
1-[5-[2-(Piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 132240701
US10150767, Example 2
CID 137796652
N-(10-phenyl-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-yl)acetamide;hydrochloride
CID 45259365
N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride
CID 45264030
N-{[1-(3-Methylbutanoyl)-2,3-dihydro-1H-indol-5-YL]methyl}cyclopropanecarboxamide
CID 53093919
N-{[1-(3-Methylbutanoyl)-2,3-dihydro-1H-indol-5-YL]methyl}butanamide
CID 53093942
5-methyl-3-[3-(2-methyl-4,5-dihydroimidazol-1-yl)propyl]-3-phenyl-1H-indol-2-one
CID 9819677
N-(2-(1-methylindolin-5-yl)-2-(piperidin-1-yl)ethyl)cyclopropanecarboxamide
CID 44024841
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135931973
N-(10-phenyl-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-yl)acetamide
CID 15744778
N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)acetamide
CID 15744779

Frequently Asked Questions

What is the IUPAC name of [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 137282234) is [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone is CC(C)(C)/N=C1\CC=C(c2ccc3c(c2)CCN3C(=O)C2CC2)N1.
What is the InChIKey of [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is DKUJTLZWRXRQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-20(2,3)22-18-9-7-16(21-18)14-6-8-17-15(12-14)10-11-23(17)19(24)13-4-5-13/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,21,22).
What are the key properties of [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 323.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 137282234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).