N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline

C22H27N3O — CID 46866438

IUPACN-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline
SMILESc1ccc2c(CCCNc3ccc(CN4CCOCC4)cc3)c[nH]c2c1
InChIInChI=1S/C22H27N3O/c1-2-6-22-21(5-1)19(16-24-22)4-3-11-23-20-9-7-18(8-10-20)17-25-12-14-26-15-13-25/h1-2,5-10,16,23-24H,3-4,11-15,17H2
InChIKeyNBJDTSYMRYWOCB-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.04
Rot. Bonds7

About N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline

N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline (PubChem CID 46866438) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline
PubChem CID46866438
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline
SMILESc1ccc2c(CCCNc3ccc(CN4CCOCC4)cc3)c[nH]c2c1
InChIInChI=1S/C22H27N3O/c1-2-6-22-21(5-1)19(16-24-22)4-3-11-23-20-9-7-18(8-10-20)17-25-12-14-26-15-13-25/h1-2,5-10,16,23-24H,3-4,11-15,17H2
InChIKeyNBJDTSYMRYWOCB-UHFFFAOYSA-N
XLogP4.04
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline?
The IUPAC name of N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline (CID 46866438) is N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline.
What is the SMILES notation for N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline?
The canonical SMILES for N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline is c1ccc2c(CCCNc3ccc(CN4CCOCC4)cc3)c[nH]c2c1.
What is the InChIKey of N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline?
The InChIKey is NBJDTSYMRYWOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-6-22-21(5-1)19(16-24-22)4-3-11-23-20-9-7-18(8-10-20)17-25-12-14-26-15-13-25/h1-2,5-10,16,23-24H,3-4,11-15,17H2.
What are the key properties of N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline?
N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline has a molecular weight of 349.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)propyl]-4-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 46866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).