[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C22H31N3O — CID 146128743

IUPAC[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCCN)c2)C1
InChIInChI=1S/C22H31N3O/c1-21(2)12-18-13-22(3,14-21)15-25(18)20(26)17-5-6-19-16(11-17)7-10-24(19)9-4-8-23/h5-7,10-11,18H,4,8-9,12-15,23H2,1-3H3
InChIKeyOBQLHNTYGUMVIP-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.03
Rot. Bonds4

About [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 146128743) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID146128743
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCCN)c2)C1
InChIInChI=1S/C22H31N3O/c1-21(2)12-18-13-22(3,14-21)15-25(18)20(26)17-5-6-19-16(11-17)7-10-24(19)9-4-8-23/h5-7,10-11,18H,4,8-9,12-15,23H2,1-3H3
InChIKeyOBQLHNTYGUMVIP-UHFFFAOYSA-N
XLogP4.03
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 146128743) is [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCCN)c2)C1.
What is the InChIKey of [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is OBQLHNTYGUMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-21(2)12-18-13-22(3,14-21)15-25(18)20(26)17-5-6-19-16(11-17)7-10-24(19)9-4-8-23/h5-7,10-11,18H,4,8-9,12-15,23H2,1-3H3.
What are the key properties of [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 353.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminopropyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 146128743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).