1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide

C29H30FN7O — CID 154991600

IUPAC1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(ccn3CCN(C)Cc3ccccc3)cc2F)n1
InChIInChI=1S/C29H30FN7O/c1-20(2)37-19-31-34-28(37)25-10-7-11-27(32-25)33-29(38)23-17-26-22(16-24(23)30)12-13-36(26)15-14-35(3)18-21-8-5-4-6-9-21/h4-13,16-17,19-20H,14-15,18H2,1-3H3,(H,32,33,38)
InChIKeyLSLSCRPUKUOBAY-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.40
Rot. Bonds9

About 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide

1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide (PubChem CID 154991600) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide
PubChem CID154991600
Molecular FormulaC29H30FN7O
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC Name1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(ccn3CCN(C)Cc3ccccc3)cc2F)n1
InChIInChI=1S/C29H30FN7O/c1-20(2)37-19-31-34-28(37)25-10-7-11-27(32-25)33-29(38)23-17-26-22(16-24(23)30)12-13-36(26)15-14-35(3)18-21-8-5-4-6-9-21/h4-13,16-17,19-20H,14-15,18H2,1-3H3,(H,32,33,38)
InChIKeyLSLSCRPUKUOBAY-UHFFFAOYSA-N
XLogP5.40
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide?
The IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide (CID 154991600) is 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(ccn3CCN(C)Cc3ccccc3)cc2F)n1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide?
The InChIKey is LSLSCRPUKUOBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-20(2)37-19-31-34-28(37)25-10-7-11-27(32-25)33-29(38)23-17-26-22(16-24(23)30)12-13-36(26)15-14-35(3)18-21-8-5-4-6-9-21/h4-13,16-17,19-20H,14-15,18H2,1-3H3,(H,32,33,38).
What are the key properties of 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide?
1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]ethyl]-5-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-6-carboxamide is sourced from PubChem (CID 154991600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).