N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide

C30H36N6O2 — CID 11598729

IUPACN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)c3)c2n1C
InChIInChI=1S/C30H36N6O2/c1-20-24(17-22(19-32-20)30(2,3)4)33-29(37)25-16-21-8-7-9-26(28(21)35(25)6)38-23-10-11-31-27(18-23)36-14-12-34(5)13-15-36/h7-11,16-19H,12-15H2,1-6H3,(H,33,37)
InChIKeyFTPSXZOTFCPGEY-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.37
Rot. Bonds5

About N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide

N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide (PubChem CID 11598729) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide
PubChem CID11598729
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)c3)c2n1C
InChIInChI=1S/C30H36N6O2/c1-20-24(17-22(19-32-20)30(2,3)4)33-29(37)25-16-21-8-7-9-26(28(21)35(25)6)38-23-10-11-31-27(18-23)36-14-12-34(5)13-15-36/h7-11,16-19H,12-15H2,1-6H3,(H,33,37)
InChIKeyFTPSXZOTFCPGEY-UHFFFAOYSA-N
XLogP5.37
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide (CID 11598729) is N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide is Cc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)c3)c2n1C.
What is the InChIKey of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide?
The InChIKey is FTPSXZOTFCPGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20-24(17-22(19-32-20)30(2,3)4)33-29(37)25-16-21-8-7-9-26(28(21)35(25)6)38-23-10-11-31-27(18-23)36-14-12-34(5)13-15-36/h7-11,16-19H,12-15H2,1-6H3,(H,33,37).
What are the key properties of N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide?
N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]indole-2-carboxamide is sourced from PubChem (CID 11598729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).