[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone

C27H29N3O2 — CID 67176123

IUPAC[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone
SMILESC[C@H](N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2Cc2cn(C)c3ccccc23)o1
InChIInChI=1S/C27H29N3O2/c1-18(28)25-12-13-26(32-25)27(31)30-17-20(19-8-4-3-5-9-19)14-22(30)15-21-16-29(2)24-11-7-6-10-23(21)24/h3-13,16,18,20,22H,14-15,17,28H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyAUWOYSTXXHSDNV-VCOUNFBDSA-N
MW427.55 g/mol
LogP5.03
Rot. Bonds5

About [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone

[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 67176123) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone
PubChem CID67176123
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone
SMILESC[C@H](N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2Cc2cn(C)c3ccccc23)o1
InChIInChI=1S/C27H29N3O2/c1-18(28)25-12-13-26(32-25)27(31)30-17-20(19-8-4-3-5-9-19)14-22(30)15-21-16-29(2)24-11-7-6-10-23(21)24/h3-13,16,18,20,22H,14-15,17,28H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyAUWOYSTXXHSDNV-VCOUNFBDSA-N
XLogP5.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599017
[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 67175926
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
CID 129409350
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
N-(2-aminopropyl)-2-(1-methylindol-3-yl)acetamide
CID 110832860
1-methyl-3-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]indole
CID 162743380
[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175286
(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide
CID 87179612
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
[1-[2-(1-aminoethyl)-1,3-oxazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175806
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
3-methyl-5-(1-methylindol-3-yl)pentan-2-one
CID 58492260

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone (CID 67176123) is [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone is C[C@H](N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2Cc2cn(C)c3ccccc23)o1.
What is the InChIKey of [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is AUWOYSTXXHSDNV-VCOUNFBDSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18(28)25-12-13-26(32-25)27(31)30-17-20(19-8-4-3-5-9-19)14-22(30)15-21-16-29(2)24-11-7-6-10-23(21)24/h3-13,16,18,20,22H,14-15,17,28H2,1-2H3/t18-,20-,22-/m0/s1.
What are the key properties of [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone?
[5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 427.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-aminoethyl]furan-2-yl]-[(2S,4R)-2-[(1-methylindol-3-yl)methyl]-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67176123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).