1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one

C25H26ClN3O — CID 70287990

IUPAC1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CCN2CC=C(c3c[nH]c4c(Cl)cccc34)CC2)c2ccccc21
InChIInChI=1S/C25H26ClN3O/c1-25(2)20-7-3-4-9-22(20)29(24(25)30)15-14-28-12-10-17(11-13-28)19-16-27-23-18(19)6-5-8-21(23)26/h3-10,16,27H,11-15H2,1-2H3
InChIKeyIZXNYDUUJRRLNK-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.23
Rot. Bonds4

About 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one

1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one (PubChem CID 70287990) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one
PubChem CID70287990
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CCN2CC=C(c3c[nH]c4c(Cl)cccc34)CC2)c2ccccc21
InChIInChI=1S/C25H26ClN3O/c1-25(2)20-7-3-4-9-22(20)29(24(25)30)15-14-28-12-10-17(11-13-28)19-16-27-23-18(19)6-5-8-21(23)26/h3-10,16,27H,11-15H2,1-2H3
InChIKeyIZXNYDUUJRRLNK-UHFFFAOYSA-N
XLogP5.23
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one (CID 70287990) is 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(CCN2CC=C(c3c[nH]c4c(Cl)cccc34)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one?
The InChIKey is IZXNYDUUJRRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-25(2)20-7-3-4-9-22(20)29(24(25)30)15-14-28-12-10-17(11-13-28)19-16-27-23-18(19)6-5-8-21(23)26/h3-10,16,27H,11-15H2,1-2H3.
What are the key properties of 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one?
1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one has a molecular weight of 419.96 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 70287990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).