1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one

C21H20ClN3O2 — CID 71728950

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one
SMILESCOc1ccc2c(c1)C(n1c(C)ccc1C)C(=O)N2Cc1ccc(Cl)nc1
InChIInChI=1S/C21H20ClN3O2/c1-13-4-5-14(2)25(13)20-17-10-16(27-3)7-8-18(17)24(21(20)26)12-15-6-9-19(22)23-11-15/h4-11,20H,12H2,1-3H3
InChIKeyXAIUNXDZXCUHJH-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.30
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one

1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one (PubChem CID 71728950) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one
PubChem CID71728950
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one
SMILESCOc1ccc2c(c1)C(n1c(C)ccc1C)C(=O)N2Cc1ccc(Cl)nc1
InChIInChI=1S/C21H20ClN3O2/c1-13-4-5-14(2)25(13)20-17-10-16(27-3)7-8-18(17)24(21(20)26)12-15-6-9-19(22)23-11-15/h4-11,20H,12H2,1-3H3
InChIKeyXAIUNXDZXCUHJH-UHFFFAOYSA-N
XLogP4.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-1-methyl-3H-indol-2-one
CID 71728923
1-[(6-chloro-3-pyridinyl)methyl]-6-methoxyindole-2,3-dione
CID 61356241
3-amino-1-[(4-methoxyphenyl)methyl]-5-methyl-3H-indol-2-one
CID 43254825
N-[(3S)-5-methoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7693221
1-[(4-methoxyphenyl)methyl]-3-pyrrol-1-yl-3H-indol-2-one
CID 71728903
4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 43332422
3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one
CID 71728994
7-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 126475212
1-[(6-chloro-3-pyridinyl)methyl]-5-fluoroindole-2,3-dione
CID 18071807
[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
CID 87377478
2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one (CID 71728950) is 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one is COc1ccc2c(c1)C(n1c(C)ccc1C)C(=O)N2Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one?
The InChIKey is XAIUNXDZXCUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-4-5-14(2)25(13)20-17-10-16(27-3)7-8-18(17)24(21(20)26)12-15-6-9-19(22)23-11-15/h4-11,20H,12H2,1-3H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one?
1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one has a molecular weight of 381.86 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-3H-indol-2-one is sourced from PubChem (CID 71728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).