4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide

C22H26ClN5O — CID 59368469

IUPAC4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccncn1
InChIInChI=1S/C22H26ClN5O/c1-24-22(29)11-15(19-5-8-25-14-26-19)13-28-20-4-3-16(23)12-18(20)17-6-9-27(2)10-7-21(17)28/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,24,29)
InChIKeyTYWIHIZGPMKEMH-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.04
Rot. Bonds5

About 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide

4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide (PubChem CID 59368469) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide.

Molecular Properties

Compound Name4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide
PubChem CID59368469
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccncn1
InChIInChI=1S/C22H26ClN5O/c1-24-22(29)11-15(19-5-8-25-14-26-19)13-28-20-4-3-16(23)12-18(20)17-6-9-27(2)10-7-21(17)28/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,24,29)
InChIKeyTYWIHIZGPMKEMH-UHFFFAOYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide?
The IUPAC name of 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide (CID 59368469) is 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide.
What is the SMILES notation for 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide?
The canonical SMILES for 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide is CNC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccncn1.
What is the InChIKey of 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide?
The InChIKey is TYWIHIZGPMKEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-24-22(29)11-15(19-5-8-25-14-26-19)13-28-20-4-3-16(23)12-18(20)17-6-9-27(2)10-7-21(17)28/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,24,29).
What are the key properties of 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide?
4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide has a molecular weight of 411.94 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide is sourced from PubChem (CID 59368469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).