4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one

C29H34N4O2 — CID 70805295

IUPAC4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one
SMILESCCc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(C)C)CC5)c(=O)c2)nc1
InChIInChI=1S/C29H34N4O2/c1-5-21-6-7-22(30-18-21)19-35-24-10-15-33(29(34)17-24)23-8-9-25-26-11-13-32(20(2)3)14-12-27(26)31(4)28(25)16-23/h6-10,15-18,20H,5,11-14,19H2,1-4H3
InChIKeyZWMUFQGGMRFLKS-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.67
Rot. Bonds6

About 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one

4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one (PubChem CID 70805295) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one
PubChem CID70805295
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one
SMILESCCc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(C)C)CC5)c(=O)c2)nc1
InChIInChI=1S/C29H34N4O2/c1-5-21-6-7-22(30-18-21)19-35-24-10-15-33(29(34)17-24)23-8-9-25-26-11-13-32(20(2)3)14-12-27(26)31(4)28(25)16-23/h6-10,15-18,20H,5,11-14,19H2,1-4H3
InChIKeyZWMUFQGGMRFLKS-UHFFFAOYSA-N
XLogP4.67
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one?
The IUPAC name of 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one (CID 70805295) is 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one.
What is the SMILES notation for 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one?
The canonical SMILES for 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one is CCc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(C)C)CC5)c(=O)c2)nc1.
What is the InChIKey of 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one?
The InChIKey is ZWMUFQGGMRFLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-5-21-6-7-22(30-18-21)19-35-24-10-15-33(29(34)17-24)23-8-9-25-26-11-13-32(20(2)3)14-12-27(26)31(4)28(25)16-23/h6-10,15-18,20H,5,11-14,19H2,1-4H3.
What are the key properties of 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one?
4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one has a molecular weight of 470.62 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one is sourced from PubChem (CID 70805295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).