2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile

C19H15Cl2N5O2 — CID 169197248

IUPAC2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile
SMILESCOc1cnc(C(=O)N2CCc3c(c4ccc(Cl)c(Cl)c4n3CC#N)C2)nc1
InChIInChI=1S/C19H15Cl2N5O2/c1-28-11-8-23-18(24-9-11)19(27)25-6-4-15-13(10-25)12-2-3-14(20)16(21)17(12)26(15)7-5-22/h2-3,8-9H,4,6-7,10H2,1H3
InChIKeyZDYINNMFOUYUOD-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.47
Rot. Bonds3

About 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile

2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile (PubChem CID 169197248) has the molecular formula C19H15Cl2N5O2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile
PubChem CID169197248
Molecular FormulaC19H15Cl2N5O2
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile
SMILESCOc1cnc(C(=O)N2CCc3c(c4ccc(Cl)c(Cl)c4n3CC#N)C2)nc1
InChIInChI=1S/C19H15Cl2N5O2/c1-28-11-8-23-18(24-9-11)19(27)25-6-4-15-13(10-25)12-2-3-14(20)16(21)17(12)26(15)7-5-22/h2-3,8-9H,4,6-7,10H2,1H3
InChIKeyZDYINNMFOUYUOD-UHFFFAOYSA-N
XLogP3.47
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile?
The IUPAC name of 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile (CID 169197248) is 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile.
What is the SMILES notation for 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile?
The canonical SMILES for 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile is COc1cnc(C(=O)N2CCc3c(c4ccc(Cl)c(Cl)c4n3CC#N)C2)nc1.
What is the InChIKey of 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile?
The InChIKey is ZDYINNMFOUYUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O2/c1-28-11-8-23-18(24-9-11)19(27)25-6-4-15-13(10-25)12-2-3-14(20)16(21)17(12)26(15)7-5-22/h2-3,8-9H,4,6-7,10H2,1H3.
What are the key properties of 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile?
2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile has a molecular weight of 416.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile is sourced from PubChem (CID 169197248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).