(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile

C37H39N3 — CID 18652844

IUPAC(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile
SMILESCCCN(CCC)[C@H]1Cc2c(C#N)ccc3c2[C@H](C1)CN3C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3/c1-3-22-39(23-4-2)33-24-29-27-40(35-21-20-28(26-38)34(25-33)36(29)35)37(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,29,33H,3-4,22-25,27H2,1-2H3/t29-,33-/m1/s1
InChIKeyIJBDSQFODMUBEW-CYTLCNBWSA-N
MW525.74 g/mol
LogP7.89
Rot. Bonds9

About (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile

(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile (PubChem CID 18652844) has the molecular formula C37H39N3 and a molecular weight of 525.74 g/mol. Its IUPAC name is (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile.

Molecular Properties

Compound Name(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile
PubChem CID18652844
Molecular FormulaC37H39N3
Molecular Weight525.74 g/mol
Exact Mass525.31
IUPAC Name(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile
SMILESCCCN(CCC)[C@H]1Cc2c(C#N)ccc3c2[C@H](C1)CN3C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3/c1-3-22-39(23-4-2)33-24-29-27-40(35-21-20-28(26-38)34(25-33)36(29)35)37(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,29,33H,3-4,22-25,27H2,1-2H3/t29-,33-/m1/s1
InChIKeyIJBDSQFODMUBEW-CYTLCNBWSA-N
XLogP7.89
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475
10-(dipropylamino)-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-7-carbonitrile
CID 15228139
4-(dipropylamino)-1-tri(propan-2-yl)silyl-4,5-dihydro-3H-benzo[cd]indole-6-carbonitrile
CID 19096255
7-[cyclopropylmethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 54208164
5-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzonitrile
CID 65344348
1-[(2aR,4R)-4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-6-yl]ethanone
CID 18652839
3-[propyl(1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanenitrile
CID 47540982
4-(dipropylamino)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole-6-carboxamide
CID 19370400
N,N-dipropyl-6-(1,3-thiazol-2-yl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indol-4-amine
CID 19956170
2-(4-butylpiperidin-1-yl)benzonitrile
CID 18726974
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

Frequently Asked Questions

What is the IUPAC name of (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile?
The IUPAC name of (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile (CID 18652844) is (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile.
What is the SMILES notation for (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile?
The canonical SMILES for (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile is CCCN(CCC)[C@H]1Cc2c(C#N)ccc3c2[C@H](C1)CN3C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile?
The InChIKey is IJBDSQFODMUBEW-CYTLCNBWSA-N. The full InChI is InChI=1S/C37H39N3/c1-3-22-39(23-4-2)33-24-29-27-40(35-21-20-28(26-38)34(25-33)36(29)35)37(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,29,33H,3-4,22-25,27H2,1-2H3/t29-,33-/m1/s1.
What are the key properties of (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile?
(2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile has a molecular weight of 525.74 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,4R)-4-(dipropylamino)-1-trityl-2a,3,4,5-tetrahydro-2H-benzo[cd]indole-6-carbonitrile is sourced from PubChem (CID 18652844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).