3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one

C29H31N3O2 — CID 178012552

IUPAC3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESCc1cc2c3c(cccc3c1)N(CCCC(=O)N1CCC(C3C(=O)Nc4ccccc43)CC1)C2
InChIInChI=1S/C29H31N3O2/c1-19-16-21-6-4-9-25-27(21)22(17-19)18-32(25)13-5-10-26(33)31-14-11-20(12-15-31)28-23-7-2-3-8-24(23)30-29(28)34/h2-4,6-9,16-17,20,28H,5,10-15,18H2,1H3,(H,30,34)
InChIKeyGKLAAEPCNWAGBH-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.22
Rot. Bonds5

About 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one

3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 178012552) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID178012552
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESCc1cc2c3c(cccc3c1)N(CCCC(=O)N1CCC(C3C(=O)Nc4ccccc43)CC1)C2
InChIInChI=1S/C29H31N3O2/c1-19-16-21-6-4-9-25-27(21)22(17-19)18-32(25)13-5-10-26(33)31-14-11-20(12-15-31)28-23-7-2-3-8-24(23)30-29(28)34/h2-4,6-9,16-17,20,28H,5,10-15,18H2,1H3,(H,30,34)
InChIKeyGKLAAEPCNWAGBH-UHFFFAOYSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one (CID 178012552) is 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one is Cc1cc2c3c(cccc3c1)N(CCCC(=O)N1CCC(C3C(=O)Nc4ccccc43)CC1)C2.
What is the InChIKey of 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is GKLAAEPCNWAGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-16-21-6-4-9-25-27(21)22(17-19)18-32(25)13-5-10-26(33)31-14-11-20(12-15-31)28-23-7-2-3-8-24(23)30-29(28)34/h2-4,6-9,16-17,20,28H,5,10-15,18H2,1H3,(H,30,34).
What are the key properties of 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-methyl-2H-benzo[cd]indol-1-yl)butanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 178012552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).