1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone

C19H28N2O — CID 18652839

IUPAC1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone
SMILESCCCN(CCC)[C@H]1Cc2c(C(C)=O)ccc3c2[C@H](CN3)C1
InChIInChI=1S/C19H28N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,14-15,20H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyPUWLLAZMFWBKPT-LSDHHAIUSA-N
MW300.45 g/mol
LogP3.84
Rot. Bonds6

About 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone

1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone (PubChem CID 18652839) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone.

Molecular Properties

Compound Name1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone
PubChem CID18652839
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone
SMILESCCCN(CCC)[C@H]1Cc2c(C(C)=O)ccc3c2[C@H](CN3)C1
InChIInChI=1S/C19H28N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,14-15,20H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyPUWLLAZMFWBKPT-LSDHHAIUSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone with MolForge

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Related Compounds

4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole-6-carboxamide
CID 19370400
1-[4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19096260
4-(dipropylamino)-N,N-dimethyl-1,2,2a,3,4,5-hexahydrobenzo[cd]indole-6-carboxamide
CID 19370393
6-(1,3-oxazol-2-yl)-N,N-dipropyl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
CID 19069120
N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
CID 19956170
(2aS,4R)-N,N-dipropyl-6-pyrazin-2-yl-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
CID 70341667
1-[4-(dipropylamino)-1-tri(propan-2-yl)silyl-4,5-dihydro-3H-benzo[cd]indol-6-yl]ethanone
CID 19750803
1-[7-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol-1-yl]ethanone
CID 19041535
1-[2-(dipropylamino)-6-methoxy-2,3-dihydro-1H-inden-5-yl]ethanone
CID 19710243
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475
4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358090
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794

Frequently Asked Questions

What is the IUPAC name of 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone?
The IUPAC name of 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone (CID 18652839) is 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone.
What is the SMILES notation for 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone?
The canonical SMILES for 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone is CCCN(CCC)[C@H]1Cc2c(C(C)=O)ccc3c2[C@H](CN3)C1.
What is the InChIKey of 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone?
The InChIKey is PUWLLAZMFWBKPT-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H28N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,14-15,20H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone?
1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone is sourced from PubChem (CID 18652839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).