(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one

C25H21N3O2 — CID 161293077

IUPAC(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one
SMILESCOC[C@@H](C(=O)C1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-30-15-21(16-5-3-2-4-6-16)25(29)23-12-18-11-19-14-27-24(17-7-9-26-10-8-17)20(19)13-22(18)28-23/h2-11,13,21H,12,14-15H2,1H3/t21-/m1/s1
InChIKeyDKNJMSKKLFMPJM-OAQYLSRUSA-N
MW395.46 g/mol
LogP4.06
Rot. Bonds6

About (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one

(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one (PubChem CID 161293077) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one
PubChem CID161293077
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one
SMILESCOC[C@@H](C(=O)C1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-30-15-21(16-5-3-2-4-6-16)25(29)23-12-18-11-19-14-27-24(17-7-9-26-10-8-17)20(19)13-22(18)28-23/h2-11,13,21H,12,14-15H2,1H3/t21-/m1/s1
InChIKeyDKNJMSKKLFMPJM-OAQYLSRUSA-N
XLogP4.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methyl-2-pyridinyl)-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)ethanone
CID 158243670
benzyl-oxo-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)phosphanium
CID 159538962
7-(6-cyano-3-pyridinyl)-N-[(1R)-1-phenylethyl]-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide
CID 159355923
1-methoxy-2-phenylhexan-3-one
CID 103466352
deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde
CID 161087478
(NZ)-N-[2-phenyl-1-(1-pyridin-4-yl-3,5-dihydrocyclopenta[f]isoindol-6-yl)ethylidene]hydroxylamine
CID 172957272
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
CID 160608826
6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one
CID 159288470
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037
N-(2-methoxy-1-phenylethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 144769773
4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one
CID 159269622
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one?
The IUPAC name of (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one (CID 161293077) is (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one?
The canonical SMILES for (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one is COC[C@@H](C(=O)C1=Nc2cc3c(cc2C1)CN=C3c1ccncc1)c1ccccc1.
What is the InChIKey of (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one?
The InChIKey is DKNJMSKKLFMPJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-30-15-21(16-5-3-2-4-6-16)25(29)23-12-18-11-19-14-27-24(17-7-9-26-10-8-17)20(19)13-22(18)28-23/h2-11,13,21H,12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one?
(2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-phenyl-1-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)propan-1-one is sourced from PubChem (CID 161293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).