[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

C25H32N2O2 — CID 15712475

IUPAC[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESCCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](C1)CN3C(=O)c1ccccc1
InChIInChI=1S/C25H32N2O2/c1-4-13-26(14-5-2)20-15-19-17-27(25(28)18-9-7-6-8-10-18)22-11-12-23(29-3)21(16-20)24(19)22/h6-12,19-20H,4-5,13-17H2,1-3H3/t19-,20+/m0/s1
InChIKeyYPMHJLXGSJOTJQ-VQTJNVASSA-N
MW392.54 g/mol
LogP4.88
Rot. Bonds7

About [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (PubChem CID 15712475) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
PubChem CID15712475
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESCCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](C1)CN3C(=O)c1ccccc1
InChIInChI=1S/C25H32N2O2/c1-4-13-26(14-5-2)20-15-19-17-27(25(28)18-9-7-6-8-10-18)22-11-12-23(29-3)21(16-20)24(19)22/h6-12,19-20H,4-5,13-17H2,1-3H3/t19-,20+/m0/s1
InChIKeyYPMHJLXGSJOTJQ-VQTJNVASSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The IUPAC name of [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (CID 15712475) is [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The canonical SMILES for [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is CCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](C1)CN3C(=O)c1ccccc1.
What is the InChIKey of [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The InChIKey is YPMHJLXGSJOTJQ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-13-26(14-5-2)20-15-19-17-27(25(28)18-9-7-6-8-10-18)22-11-12-23(29-3)21(16-20)24(19)22/h6-12,19-20H,4-5,13-17H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone has a molecular weight of 392.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 15712475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).