[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone

C33H45N3O2 — CID 151304842

IUPAC[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone
SMILESCCCCCCCOc1cccc(C(=O)c2ccc3c(c2)c(C2=CCN(CCCCCC)CC2)cn3N)c1
InChIInChI=1S/C33H45N3O2/c1-3-5-7-9-11-22-38-29-14-12-13-27(23-29)33(37)28-15-16-32-30(24-28)31(25-36(32)34)26-17-20-35(21-18-26)19-10-8-6-4-2/h12-17,23-25H,3-11,18-22,34H2,1-2H3
InChIKeyODEJVHGCPZZIFE-UHFFFAOYSA-N
MW515.74 g/mol
LogP7.60
Rot. Bonds15

About [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone

[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone (PubChem CID 151304842) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone.

Molecular Properties

Compound Name[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone
PubChem CID151304842
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Name[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone
SMILESCCCCCCCOc1cccc(C(=O)c2ccc3c(c2)c(C2=CCN(CCCCCC)CC2)cn3N)c1
InChIInChI=1S/C33H45N3O2/c1-3-5-7-9-11-22-38-29-14-12-13-27(23-29)33(37)28-15-16-32-30(24-28)31(25-36(32)34)26-17-20-35(21-18-26)19-10-8-6-4-2/h12-17,23-25H,3-11,18-22,34H2,1-2H3
InChIKeyODEJVHGCPZZIFE-UHFFFAOYSA-N
XLogP7.60
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(furan-2-yl)methanone
CID 150034407
[1-amino-3-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]-(3-butoxyphenyl)methanone
CID 151265040
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-2-amino-1-benzofuran-5-yl]-(3-hexoxyphenyl)methanone
CID 67671153
3-amino-4-(3-heptoxybenzoyl)-2-hydroxybenzoic acid
CID 70439769
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019
(3-bromophenyl)-[3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;(2-bromophenyl)-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;hydrobromide
CID 162070748
1-(3-henicosoxyphenyl)ethanone
CID 23127401
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
3-heptoxybenzohydrazide
CID 54793165
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-hexoxybenzohydrazide
CID 54793158

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone?
The IUPAC name of [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone (CID 151304842) is [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone.
What is the SMILES notation for [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone?
The canonical SMILES for [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone is CCCCCCCOc1cccc(C(=O)c2ccc3c(c2)c(C2=CCN(CCCCCC)CC2)cn3N)c1.
What is the InChIKey of [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone?
The InChIKey is ODEJVHGCPZZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-3-5-7-9-11-22-38-29-14-12-13-27(23-29)33(37)28-15-16-32-30(24-28)31(25-36(32)34)26-17-20-35(21-18-26)19-10-8-6-4-2/h12-17,23-25H,3-11,18-22,34H2,1-2H3.
What are the key properties of [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone?
[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone has a molecular weight of 515.74 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone is sourced from PubChem (CID 151304842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).