2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C33H40N4O2 — CID 158105788

IUPAC2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC[C@H](C)n1cc(C)c2c(C(=O)CCC3=C(C)C=C(C)CC3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C33H40N4O2/c1-6-24(5)37-20-23(4)33-28(30(38)9-8-27-22(3)15-21(2)16-31(27)39)17-26(18-29(33)37)25-7-10-32(35-19-25)36-13-11-34-12-14-36/h7,10,15,17-20,24,34H,6,8-9,11-14,16H2,1-5H3/t24-/m0/s1
InChIKeySKAIACLJBGMVCK-DEOSSOPVSA-N
MW524.71 g/mol
LogP6.59
Rot. Bonds8

About 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 158105788) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID158105788
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC[C@H](C)n1cc(C)c2c(C(=O)CCC3=C(C)C=C(C)CC3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C33H40N4O2/c1-6-24(5)37-20-23(4)33-28(30(38)9-8-27-22(3)15-21(2)16-31(27)39)17-26(18-29(33)37)25-7-10-32(35-19-25)36-13-11-34-12-14-36/h7,10,15,17-20,24,34H,6,8-9,11-14,16H2,1-5H3/t24-/m0/s1
InChIKeySKAIACLJBGMVCK-DEOSSOPVSA-N
XLogP6.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 158105788) is 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC[C@H](C)n1cc(C)c2c(C(=O)CCC3=C(C)C=C(C)CC3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.
What is the InChIKey of 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is SKAIACLJBGMVCK-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-6-24(5)37-20-23(4)33-28(30(38)9-8-27-22(3)15-21(2)16-31(27)39)17-26(18-29(33)37)25-7-10-32(35-19-25)36-13-11-34-12-14-36/h7,10,15,17-20,24,34H,6,8-9,11-14,16H2,1-5H3/t24-/m0/s1.
What are the key properties of 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 524.71 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 158105788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).