2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C20H24N4 — CID 71007872

IUPAC2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1
InChIInChI=1S/C20H24N4/c1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h5-6,9-12H,7-8,13H2,1-4H3/b15-11+
InChIKeyKYYCYEBTTFBPQH-RVDMUPIBSA-N
MW320.44 g/mol
LogP3.69
Rot. Bonds2

About 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 71007872) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID71007872
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1
InChIInChI=1S/C20H24N4/c1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h5-6,9-12H,7-8,13H2,1-4H3/b15-11+
InChIKeyKYYCYEBTTFBPQH-RVDMUPIBSA-N
XLogP3.69
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 71007872) is 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1.
What is the InChIKey of 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is KYYCYEBTTFBPQH-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H24N4/c1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h5-6,9-12H,7-8,13H2,1-4H3/b15-11+.
What are the key properties of 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 320.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 71007872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).