N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide

C31H38N4O2 — CID 11504245

IUPACN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIInChI=1S/C31H38N4O2/c1-37-23-15-16-27-26(20-23)22(21-34-27)17-19-32-30(36)14-4-2-3-9-18-33-31-24-10-5-7-12-28(24)35-29-13-8-6-11-25(29)31/h5,7,10,12,15-16,20-21,34H,2-4,6,8-9,11,13-14,17-19H2,1H3,(H,32,36)(H,33,35)
InChIKeyNNXPYYPDXHQYMI-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.32
Rot. Bonds12

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide (PubChem CID 11504245) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
PubChem CID11504245
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIInChI=1S/C31H38N4O2/c1-37-23-15-16-27-26(20-23)22(21-34-27)17-19-32-30(36)14-4-2-3-9-18-33-31-24-10-5-7-12-28(24)35-29-13-8-6-11-25(29)31/h5,7,10,12,15-16,20-21,34H,2-4,6,8-9,11,13-14,17-19H2,1H3,(H,32,36)(H,33,35)
InChIKeyNNXPYYPDXHQYMI-UHFFFAOYSA-N
XLogP6.32
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide?
The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide (CID 11504245) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide.
What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide?
The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide is COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1.
What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide?
The InChIKey is NNXPYYPDXHQYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-37-23-15-16-27-26(20-23)22(21-34-27)17-19-32-30(36)14-4-2-3-9-18-33-31-24-10-5-7-12-28(24)35-29-13-8-6-11-25(29)31/h5,7,10,12,15-16,20-21,34H,2-4,6,8-9,11,13-14,17-19H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide?
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide has a molecular weight of 498.67 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide is sourced from PubChem (CID 11504245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).