propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate

C25H30ClN3O2 — CID 51035942

IUPACpropan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)Cn2c3c(c4cc(Cl)ccc42)CCN(C)C3)cn1
InChIInChI=1S/C25H30ClN3O2/c1-16(2)31-25(30)11-19(18-6-5-17(3)27-13-18)14-29-23-8-7-20(26)12-22(23)21-9-10-28(4)15-24(21)29/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3
InChIKeyQHVZLOYVMDPMKM-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.11
Rot. Bonds6

About propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate

propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate (PubChem CID 51035942) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate
PubChem CID51035942
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Namepropan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)Cn2c3c(c4cc(Cl)ccc42)CCN(C)C3)cn1
InChIInChI=1S/C25H30ClN3O2/c1-16(2)31-25(30)11-19(18-6-5-17(3)27-13-18)14-29-23-8-7-20(26)12-22(23)21-9-10-28(4)15-24(21)29/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3
InChIKeyQHVZLOYVMDPMKM-UHFFFAOYSA-N
XLogP5.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate?
The IUPAC name of propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate (CID 51035942) is propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate.
What is the SMILES notation for propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate?
The canonical SMILES for propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate is Cc1ccc(C(CC(=O)OC(C)C)Cn2c3c(c4cc(Cl)ccc42)CCN(C)C3)cn1.
What is the InChIKey of propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate?
The InChIKey is QHVZLOYVMDPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-16(2)31-25(30)11-19(18-6-5-17(3)27-13-18)14-29-23-8-7-20(26)12-22(23)21-9-10-28(4)15-24(21)29/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3.
What are the key properties of propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate?
propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate has a molecular weight of 439.99 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate is sourced from PubChem (CID 51035942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).