1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone

C30H33FN4O2 — CID 44819785

IUPAC1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)CCC[C@@H]3N[C@@H]2CCCN(C(C)=O)C2)cc1F
InChIInChI=1S/C30H33FN4O2/c1-18(36)35-14-6-7-20(17-35)32-25-11-5-9-22-28-21-8-3-4-10-24(21)33-30(28)26(34-29(22)25)16-19-12-13-27(37-2)23(31)15-19/h3-4,8,10,12-13,15,20,25,32-33H,5-7,9,11,14,16-17H2,1-2H3/t20-,25+/m1/s1
InChIKeyOOJUXMHLSGYZBT-NLFFAJNJSA-N
MW500.62 g/mol
LogP5.43
Rot. Bonds5

About 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone

1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 44819785) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID44819785
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)CCC[C@@H]3N[C@@H]2CCCN(C(C)=O)C2)cc1F
InChIInChI=1S/C30H33FN4O2/c1-18(36)35-14-6-7-20(17-35)32-25-11-5-9-22-28-21-8-3-4-10-24(21)33-30(28)26(34-29(22)25)16-19-12-13-27(37-2)23(31)15-19/h3-4,8,10,12-13,15,20,25,32-33H,5-7,9,11,14,16-17H2,1-2H3/t20-,25+/m1/s1
InChIKeyOOJUXMHLSGYZBT-NLFFAJNJSA-N
XLogP5.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone (CID 44819785) is 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone is COc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)CCC[C@@H]3N[C@@H]2CCCN(C(C)=O)C2)cc1F.
What is the InChIKey of 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is OOJUXMHLSGYZBT-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-18(36)35-14-6-7-20(17-35)32-25-11-5-9-22-28-21-8-3-4-10-24(21)33-30(28)26(34-29(22)25)16-19-12-13-27(37-2)23(31)15-19/h3-4,8,10,12-13,15,20,25,32-33H,5-7,9,11,14,16-17H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone?
1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 500.62 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[(4S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 44819785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).