1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide

C31H41N7O2 — CID 90467336

IUPAC1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCCC(C)n1cc(C)c2c(C(=O)NCc3c(OC)nn(CC)c3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C31H41N7O2/c1-7-21(4)37-19-20(3)29-25(30(39)34-18-26-22(5)38(8-2)35-31(26)40-6)15-24(16-27(29)37)23-9-10-28(33-17-23)36-13-11-32-12-14-36/h9-10,15-17,19,21,32H,7-8,11-14,18H2,1-6H3,(H,34,39)
InChIKeyNMLLGPWQRDDVGB-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.86
Rot. Bonds9

About 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide

1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 90467336) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
PubChem CID90467336
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC Name1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCCC(C)n1cc(C)c2c(C(=O)NCc3c(OC)nn(CC)c3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C31H41N7O2/c1-7-21(4)37-19-20(3)29-25(30(39)34-18-26-22(5)38(8-2)35-31(26)40-6)15-24(16-27(29)37)23-9-10-28(33-17-23)36-13-11-32-12-14-36/h9-10,15-17,19,21,32H,7-8,11-14,18H2,1-6H3,(H,34,39)
InChIKeyNMLLGPWQRDDVGB-UHFFFAOYSA-N
XLogP4.86
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The IUPAC name of 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (CID 90467336) is 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.
What is the SMILES notation for 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The canonical SMILES for 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is CCC(C)n1cc(C)c2c(C(=O)NCc3c(OC)nn(CC)c3C)cc(-c3ccc(N4CCNCC4)nc3)cc21.
What is the InChIKey of 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The InChIKey is NMLLGPWQRDDVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-7-21(4)37-19-20(3)29-25(30(39)34-18-26-22(5)38(8-2)35-31(26)40-6)15-24(16-27(29)37)23-9-10-28(33-17-23)36-13-11-32-12-14-36/h9-10,15-17,19,21,32H,7-8,11-14,18H2,1-6H3,(H,34,39).
What are the key properties of 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-[(1-ethyl-3-methoxy-5-methylpyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 90467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).