7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one

C25H22ClN2O+ — CID 171432944

IUPAC7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(c1ccccc1)n1ccc2c[n+](C3CCc4ccc(Cl)cc4C3=O)ccc21
InChIInChI=1S/C25H22ClN2O/c1-17(18-5-3-2-4-6-18)28-14-11-20-16-27(13-12-23(20)28)24-10-8-19-7-9-21(26)15-22(19)25(24)29/h2-7,9,11-17,24H,8,10H2,1H3/q+1
InChIKeyMJOMAFWTSOZCBZ-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.56
Rot. Bonds3

About 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one

7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 171432944) has the molecular formula C25H22ClN2O+ and a molecular weight of 401.92 g/mol. Its IUPAC name is 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID171432944
Molecular FormulaC25H22ClN2O+
Molecular Weight401.92 g/mol
Exact Mass401.14
IUPAC Name7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(c1ccccc1)n1ccc2c[n+](C3CCc4ccc(Cl)cc4C3=O)ccc21
InChIInChI=1S/C25H22ClN2O/c1-17(18-5-3-2-4-6-18)28-14-11-20-16-27(13-12-23(20)28)24-10-8-19-7-9-21(26)15-22(19)25(24)29/h2-7,9,11-17,24H,8,10H2,1H3/q+1
InChIKeyMJOMAFWTSOZCBZ-UHFFFAOYSA-N
XLogP5.56
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 176809829
6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 176809814
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CID 70190242
(3S)-3-[(3-chlorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741173
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1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
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CID 87617850
3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
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2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 82024126
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one (CID 171432944) is 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one is CC(c1ccccc1)n1ccc2c[n+](C3CCc4ccc(Cl)cc4C3=O)ccc21.
What is the InChIKey of 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MJOMAFWTSOZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN2O/c1-17(18-5-3-2-4-6-18)28-14-11-20-16-27(13-12-23(20)28)24-10-8-19-7-9-21(26)15-22(19)25(24)29/h2-7,9,11-17,24H,8,10H2,1H3/q+1.
What are the key properties of 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one?
7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 401.92 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 171432944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).