1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide

About 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide

1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide (PubChem CID 161313832) has the molecular formula C32H40N5O2+ and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide.

Molecular Properties

Compound Name	1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide
PubChem CID	161313832
Molecular Formula	C32H40N5O2+
Molecular Weight	526.71 g/mol
Exact Mass	526.32
IUPAC Name	1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide
SMILES	CC[C@H](C)[N+]1=CC(C)c2c(C(=O)NCC3=C(C)C=C(C)CC3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChI	InChI=1S/C32H39N5O2/c1-6-23(5)37-19-22(4)31-26(32(39)35-18-27-21(3)13-20(2)14-29(27)38)15-25(16-28(31)37)24-7-8-30(34-17-24)36-11-9-33-10-12-36/h7-8,13,15-17,19,22-23,33H,6,9-12,14,18H2,1-5H3/p+1/t22?,23-/m0/s1
InChIKey	PPZRQPIEJLKUOO-WCSIJFPASA-O
XLogP	4.75
TPSA	77.34 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide?

The IUPAC name of 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide (CID 161313832) is 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide?

The canonical SMILES for 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide is CC[C@H](C)[N+]1=CC(C)c2c(C(=O)NCC3=C(C)C=C(C)CC3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.

What is the InChIKey of 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide?

The InChIKey is PPZRQPIEJLKUOO-WCSIJFPASA-O. The full InChI is InChI=1S/C32H39N5O2/c1-6-23(5)37-19-22(4)31-26(32(39)35-18-27-21(3)13-20(2)14-29(27)38)15-25(16-28(31)37)24-7-8-30(34-17-24)36-11-9-33-10-12-36/h7-8,13,15-17,19,22-23,33H,6,9-12,14,18H2,1-5H3/p+1/t22?,23-/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide?

1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide has a molecular weight of 526.71 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide is sourced from PubChem (CID 161313832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).