5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

C31H33FN4O2 — CID 162645642

IUPAC5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
SMILESCn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21
InChIInChI=1S/C31H33FN4O2/c1-35-28-12-9-24(32)18-23(28)19-29(35)31(37)34-27-6-2-4-22-5-3-17-36(30(22)27)20-21-7-10-25(11-8-21)38-26-13-15-33-16-14-26/h2,4,6-12,18-19,26,33H,3,5,13-17,20H2,1H3,(H,34,37)
InChIKeyXXKLVTNJHLONBN-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.65
Rot. Bonds6

About 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (PubChem CID 162645642) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
PubChem CID162645642
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
SMILESCn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21
InChIInChI=1S/C31H33FN4O2/c1-35-28-12-9-24(32)18-23(28)19-29(35)31(37)34-27-6-2-4-22-5-3-17-36(30(22)27)20-21-7-10-25(11-8-21)38-26-13-15-33-16-14-26/h2,4,6-12,18-19,26,33H,3,5,13-17,20H2,1H3,(H,34,37)
InChIKeyXXKLVTNJHLONBN-UHFFFAOYSA-N
XLogP5.65
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The IUPAC name of 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (CID 162645642) is 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The canonical SMILES for 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
The InChIKey is XXKLVTNJHLONBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-35-28-12-9-24(32)18-23(28)19-29(35)31(37)34-27-6-2-4-22-5-3-17-36(30(22)27)20-21-7-10-25(11-8-21)38-26-13-15-33-16-14-26/h2,4,6-12,18-19,26,33H,3,5,13-17,20H2,1H3,(H,34,37).
What are the key properties of 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?
5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is sourced from PubChem (CID 162645642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).