1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide

C32H38N8O3 — CID 121322819

IUPAC1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
SMILESC=NNC(=O)Cn1ccc2c(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C)CC4)nc3)cc21
InChIInChI=1S/C32H38N8O3/c1-5-6-22-15-21(2)36-32(43)27(22)19-35-31(42)26-16-24(17-28-25(26)9-10-40(28)20-30(41)37-33-3)23-7-8-29(34-18-23)39-13-11-38(4)12-14-39/h7-10,15-18H,3,5-6,11-14,19-20H2,1-2,4H3,(H,35,42)(H,36,43)(H,37,41)
InChIKeyYSTXTLVGHQPYCV-UHFFFAOYSA-N
MW582.71 g/mol
LogP3.07
Rot. Bonds10

About 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide

1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide (PubChem CID 121322819) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
PubChem CID121322819
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
SMILESC=NNC(=O)Cn1ccc2c(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C)CC4)nc3)cc21
InChIInChI=1S/C32H38N8O3/c1-5-6-22-15-21(2)36-32(43)27(22)19-35-31(42)26-16-24(17-28-25(26)9-10-40(28)20-30(41)37-33-3)23-7-8-29(34-18-23)39-13-11-38(4)12-14-39/h7-10,15-18H,3,5-6,11-14,19-20H2,1-2,4H3,(H,35,42)(H,36,43)(H,37,41)
InChIKeyYSTXTLVGHQPYCV-UHFFFAOYSA-N
XLogP3.07
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide?
The IUPAC name of 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide (CID 121322819) is 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide.
What is the SMILES notation for 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide?
The canonical SMILES for 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide is C=NNC(=O)Cn1ccc2c(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C)CC4)nc3)cc21.
What is the InChIKey of 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide?
The InChIKey is YSTXTLVGHQPYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-5-6-22-15-21(2)36-32(43)27(22)19-35-31(42)26-16-24(17-28-25(26)9-10-40(28)20-30(41)37-33-3)23-7-8-29(34-18-23)39-13-11-38(4)12-14-39/h7-10,15-18H,3,5-6,11-14,19-20H2,1-2,4H3,(H,35,42)(H,36,43)(H,37,41).
What are the key properties of 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide?
1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide is sourced from PubChem (CID 121322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).