4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride

C28H31Cl2N5O2 — CID 66719157

IUPAC4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride
SMILESCOc1ccc2c(c1)cc(-c1ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c1)n2C.Cl.Cl
InChIInChI=1S/C28H29N5O2.2ClH/c1-30-25-8-6-24(35-2)16-21(25)17-27(30)20-9-12-32(28(34)18-20)23-5-7-26-22(15-23)19-29-33(26)14-13-31-10-3-4-11-31;;/h5-9,12,15-19H,3-4,10-11,13-14H2,1-2H3;2*1H
InChIKeyXTLXDEHHPWUWDS-UHFFFAOYSA-N
MW540.50 g/mol
LogP5.29
Rot. Bonds6

About 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride

4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride (PubChem CID 66719157) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride
PubChem CID66719157
Molecular FormulaC28H31Cl2N5O2
Molecular Weight540.50 g/mol
Exact Mass539.19
IUPAC Name4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride
SMILESCOc1ccc2c(c1)cc(-c1ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c1)n2C.Cl.Cl
InChIInChI=1S/C28H29N5O2.2ClH/c1-30-25-8-6-24(35-2)16-21(25)17-27(30)20-9-12-32(28(34)18-20)23-5-7-26-22(15-23)19-29-33(26)14-13-31-10-3-4-11-31;;/h5-9,12,15-19H,3-4,10-11,13-14H2,1-2H3;2*1H
InChIKeyXTLXDEHHPWUWDS-UHFFFAOYSA-N
XLogP5.29
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride?
The IUPAC name of 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride (CID 66719157) is 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride is COc1ccc2c(c1)cc(-c1ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c1)n2C.Cl.Cl.
What is the InChIKey of 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride?
The InChIKey is XTLXDEHHPWUWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.2ClH/c1-30-25-8-6-24(35-2)16-21(25)17-27(30)20-9-12-32(28(34)18-20)23-5-7-26-22(15-23)19-29-33(26)14-13-31-10-3-4-11-31;;/h5-9,12,15-19H,3-4,10-11,13-14H2,1-2H3;2*1H.
What are the key properties of 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride?
4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride has a molecular weight of 540.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1-methylindol-2-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 66719157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).