[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate

C29H40N3O2+ — CID 53327376

IUPAC[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C29H40N3O2/c1-7-14-29(4,5)28(33)34-20-32(6)16-13-27-25(19-32)24-17-21(2)8-11-26(24)31(27)15-12-23-10-9-22(3)30-18-23/h8-11,17-18H,7,12-16,19-20H2,1-6H3/q+1
InChIKeyYBYXGSPBLWXUPP-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.73
Rot. Bonds8

About [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate

[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate (PubChem CID 53327376) has the molecular formula C29H40N3O2+ and a molecular weight of 462.66 g/mol. Its IUPAC name is [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate
PubChem CID53327376
Molecular FormulaC29H40N3O2+
Molecular Weight462.66 g/mol
Exact Mass462.31
IUPAC Name[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C29H40N3O2/c1-7-14-29(4,5)28(33)34-20-32(6)16-13-27-25(19-32)24-17-21(2)8-11-26(24)31(27)15-12-23-10-9-22(3)30-18-23/h8-11,17-18H,7,12-16,19-20H2,1-6H3/q+1
InChIKeyYBYXGSPBLWXUPP-UHFFFAOYSA-N
XLogP5.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate?
The IUPAC name of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate (CID 53327376) is [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate.
What is the SMILES notation for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate?
The canonical SMILES for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1.
What is the InChIKey of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate?
The InChIKey is YBYXGSPBLWXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N3O2/c1-7-14-29(4,5)28(33)34-20-32(6)16-13-27-25(19-32)24-17-21(2)8-11-26(24)31(27)15-12-23-10-9-22(3)30-18-23/h8-11,17-18H,7,12-16,19-20H2,1-6H3/q+1.
What are the key properties of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate?
[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate has a molecular weight of 462.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate is sourced from PubChem (CID 53327376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).