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

C25H27N3 — CID 71007620

IUPAC2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc2c(ccn2C)c1
InChIInChI=1S/C25H27N3/c1-17-5-7-24-21(13-17)22-16-26(3)11-10-25(22)28(24)15-18(2)19-6-8-23-20(14-19)9-12-27(23)4/h5-9,12-15H,10-11,16H2,1-4H3/b18-15+
InChIKeyIMCNHMSWVCTKDF-OBGWFSINSA-N
MW369.51 g/mol
LogP5.45
Rot. Bonds2

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

2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 71007620) has the molecular formula C25H27N3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID71007620
Molecular FormulaC25H27N3
Molecular Weight369.51 g/mol
Exact Mass369.22
IUPAC Name2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc2c(ccn2C)c1
InChIInChI=1S/C25H27N3/c1-17-5-7-24-21(13-17)22-16-26(3)11-10-25(22)28(24)15-18(2)19-6-8-23-20(14-19)9-12-27(23)4/h5-9,12-15H,10-11,16H2,1-4H3/b18-15+
InChIKeyIMCNHMSWVCTKDF-OBGWFSINSA-N
XLogP5.45
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 71007620) is 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-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-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc2c(ccn2C)c1.
What is the InChIKey of 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is IMCNHMSWVCTKDF-OBGWFSINSA-N. The full InChI is InChI=1S/C25H27N3/c1-17-5-7-24-21(13-17)22-16-26(3)11-10-25(22)28(24)15-18(2)19-6-8-23-20(14-19)9-12-27(23)4/h5-9,12-15H,10-11,16H2,1-4H3/b18-15+.
What are the key properties of 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 369.51 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(E)-2-(1-methylindol-5-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 71007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).