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

C26H24ClN2O+ — CID 176809829

IUPAC7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccc(Cl)cc3C2=O)c1
InChIInChI=1S/C26H24ClN2O/c1-2-23(19-6-4-3-5-7-19)28-14-13-24-20(17-28)12-15-29(24)25-11-9-18-8-10-21(27)16-22(18)26(25)30/h3-8,10,12-17,23,25H,2,9,11H2,1H3/q+1
InChIKeyBCOCSXIUOUYDJC-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.95
Rot. Bonds4

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

7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 176809829) has the molecular formula C26H24ClN2O+ and a molecular weight of 415.94 g/mol. Its IUPAC name is 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID176809829
Molecular FormulaC26H24ClN2O+
Molecular Weight415.94 g/mol
Exact Mass415.16
IUPAC Name7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccc(Cl)cc3C2=O)c1
InChIInChI=1S/C26H24ClN2O/c1-2-23(19-6-4-3-5-7-19)28-14-13-24-20(17-28)12-15-29(24)25-11-9-18-8-10-21(27)16-22(18)26(25)30/h3-8,10,12-17,23,25H,2,9,11H2,1H3/q+1
InChIKeyBCOCSXIUOUYDJC-UHFFFAOYSA-N
XLogP5.95
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.95
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

6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 176809814
7-chloro-2-[1-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-5-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 171432944
2-(1-benzylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 170359538
2-(1-propan-2-ylpyrrolo[3,2-c]pyridin-5-ium-5-yl)-7-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 176809797
3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 54217358
7-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 166610621
7-ethyl-2-piperazin-1-yl-3,4-dihydro-2H-naphthalen-1-one
CID 84637454
3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
CID 162419082
6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 82024126
(2S)-2-benzyl-6-chloro-2,3-dihydroinden-1-one
CID 125481885
1-chloro-2-[(1S)-1-phenylpropyl]benzene
CID 126732807
5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one
CID 146639255

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one (CID 176809829) is 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one is CCC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccc(Cl)cc3C2=O)c1.
What is the InChIKey of 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BCOCSXIUOUYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN2O/c1-2-23(19-6-4-3-5-7-19)28-14-13-24-20(17-28)12-15-29(24)25-11-9-18-8-10-21(27)16-22(18)26(25)30/h3-8,10,12-17,23,25H,2,9,11H2,1H3/q+1.
What are the key properties of 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 415.94 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[5-(1-phenylpropyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 176809829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).