[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C23H18Cl2N4O2 — CID 169197353

IUPAC[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2Cc3c([nH]c4c(Cl)c(Cl)ccc34)[C@@H](c3ccccc3)C2)nc1
InChIInChI=1S/C23H18Cl2N4O2/c1-31-14-9-26-22(27-10-14)23(30)29-11-16(13-5-3-2-4-6-13)20-17(12-29)15-7-8-18(24)19(25)21(15)28-20/h2-10,16,28H,11-12H2,1H3/t16-/m1/s1
InChIKeyPJWUORWQOCKGBU-MRXNPFEDSA-N
MW453.33 g/mol
LogP5.06
Rot. Bonds3

About [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197353) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197353
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC Name[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2Cc3c([nH]c4c(Cl)c(Cl)ccc34)[C@@H](c3ccccc3)C2)nc1
InChIInChI=1S/C23H18Cl2N4O2/c1-31-14-9-26-22(27-10-14)23(30)29-11-16(13-5-3-2-4-6-13)20-17(12-29)15-7-8-18(24)19(25)21(15)28-20/h2-10,16,28H,11-12H2,1H3/t16-/m1/s1
InChIKeyPJWUORWQOCKGBU-MRXNPFEDSA-N
XLogP5.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197353) is [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2Cc3c([nH]c4c(Cl)c(Cl)ccc34)[C@@H](c3ccccc3)C2)nc1.
What is the InChIKey of [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is PJWUORWQOCKGBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c1-31-14-9-26-22(27-10-14)23(30)29-11-16(13-5-3-2-4-6-13)20-17(12-29)15-7-8-18(24)19(25)21(15)28-20/h2-10,16,28H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 453.33 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).