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

C30H39N7O2 — CID 86765324

IUPAC1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCCC(C)n1cc(C)c2c(C(=O)NCc3c(C)n(CC)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C30H39N7O2/c1-6-20(4)36-18-19(3)28-24(29(38)33-17-25-21(5)37(7-2)34-30(25)39)14-23(15-26(28)36)22-8-9-27(32-16-22)35-12-10-31-11-13-35/h8-9,14-16,18,20,31H,6-7,10-13,17H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyMQDSSXUQHUNJLJ-UHFFFAOYSA-N
MW529.69 g/mol
LogP4.14
Rot. Bonds8

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

1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 86765324) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
PubChem CID86765324
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCCC(C)n1cc(C)c2c(C(=O)NCc3c(C)n(CC)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C30H39N7O2/c1-6-20(4)36-18-19(3)28-24(29(38)33-17-25-21(5)37(7-2)34-30(25)39)14-23(15-26(28)36)22-8-9-27(32-16-22)35-12-10-31-11-13-35/h8-9,14-16,18,20,31H,6-7,10-13,17H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyMQDSSXUQHUNJLJ-UHFFFAOYSA-N
XLogP4.14
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The IUPAC name of 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (CID 86765324) is 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-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-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The canonical SMILES for 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)n(CC)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.
What is the InChIKey of 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The InChIKey is MQDSSXUQHUNJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-6-20(4)36-18-19(3)28-24(29(38)33-17-25-21(5)37(7-2)34-30(25)39)14-23(15-26(28)36)22-8-9-27(32-16-22)35-12-10-31-11-13-35/h8-9,14-16,18,20,31H,6-7,10-13,17H2,1-5H3,(H,33,38)(H,34,39).
What are the key properties of 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-[(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 86765324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).