2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol

C30H29N5O — CID 53373285

IUPAC2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol
SMILESCc1cc(CC(O)c2ccncc2)c2c(c1)c1c(n2-c2ccc(-c3ccncc3)cn2)CCN(C)C1
InChIInChI=1S/C30H29N5O/c1-20-15-24(17-28(36)22-7-12-32-13-8-22)30-25(16-20)26-19-34(2)14-9-27(26)35(30)29-4-3-23(18-33-29)21-5-10-31-11-6-21/h3-8,10-13,15-16,18,28,36H,9,14,17,19H2,1-2H3
InChIKeyLLUJJAKGAJXSRQ-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.05
Rot. Bonds5

About 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol

2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol (PubChem CID 53373285) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol
PubChem CID53373285
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol
SMILESCc1cc(CC(O)c2ccncc2)c2c(c1)c1c(n2-c2ccc(-c3ccncc3)cn2)CCN(C)C1
InChIInChI=1S/C30H29N5O/c1-20-15-24(17-28(36)22-7-12-32-13-8-22)30-25(16-20)26-19-34(2)14-9-27(26)35(30)29-4-3-23(18-33-29)21-5-10-31-11-6-21/h3-8,10-13,15-16,18,28,36H,9,14,17,19H2,1-2H3
InChIKeyLLUJJAKGAJXSRQ-UHFFFAOYSA-N
XLogP5.05
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol?
The IUPAC name of 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol (CID 53373285) is 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol is Cc1cc(CC(O)c2ccncc2)c2c(c1)c1c(n2-c2ccc(-c3ccncc3)cn2)CCN(C)C1.
What is the InChIKey of 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol?
The InChIKey is LLUJJAKGAJXSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-20-15-24(17-28(36)22-7-12-32-13-8-22)30-25(16-20)26-19-34(2)14-9-27(26)35(30)29-4-3-23(18-33-29)21-5-10-31-11-6-21/h3-8,10-13,15-16,18,28,36H,9,14,17,19H2,1-2H3.
What are the key properties of 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol?
2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol has a molecular weight of 475.60 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,8-dimethyl-5-(5-pyridin-4-yl-2-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 53373285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).