3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C31H29FN4O — CID 137443725

IUPAC3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc5[nH]ccc45)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C31H29FN4O/c1-19-13-21(15-22(32)14-19)27-17-35-29-9-8-20(24-6-3-7-28-25(24)10-12-34-28)16-26(29)30(27)31(37)36(2)18-23-5-4-11-33-23/h3,6-10,12-17,23,33-34H,4-5,11,18H2,1-2H3/t23-/m0/s1
InChIKeyRXFDESIPRDZPKY-QHCPKHFHSA-N
MW492.60 g/mol
LogP6.32
Rot. Bonds5

About 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443725) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443725
Molecular FormulaC31H29FN4O
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc5[nH]ccc45)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C31H29FN4O/c1-19-13-21(15-22(32)14-19)27-17-35-29-9-8-20(24-6-3-7-28-25(24)10-12-34-28)16-26(29)30(27)31(37)36(2)18-23-5-4-11-33-23/h3,6-10,12-17,23,33-34H,4-5,11,18H2,1-2H3/t23-/m0/s1
InChIKeyRXFDESIPRDZPKY-QHCPKHFHSA-N
XLogP6.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443725) is 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc5[nH]ccc45)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is RXFDESIPRDZPKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29FN4O/c1-19-13-21(15-22(32)14-19)27-17-35-29-9-8-20(24-6-3-7-28-25(24)10-12-34-28)16-26(29)30(27)31(37)36(2)18-23-5-4-11-33-23/h3,6-10,12-17,23,33-34H,4-5,11,18H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).