1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone

C14H17IN2O — CID 19996579

IUPAC1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone
SMILESCNC1Cc2c(I)ccc3c2C(C1)CN3C(C)=O
InChIInChI=1S/C14H17IN2O/c1-8(18)17-7-9-5-10(16-2)6-11-12(15)3-4-13(17)14(9)11/h3-4,9-10,16H,5-7H2,1-2H3
InChIKeyZUUMJRJGZSSDRS-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.28
Rot. Bonds1

About 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone

1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone (PubChem CID 19996579) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone
PubChem CID19996579
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone
SMILESCNC1Cc2c(I)ccc3c2C(C1)CN3C(C)=O
InChIInChI=1S/C14H17IN2O/c1-8(18)17-7-9-5-10(16-2)6-11-12(15)3-4-13(17)14(9)11/h3-4,9-10,16H,5-7H2,1-2H3
InChIKeyZUUMJRJGZSSDRS-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
CID 67742872
1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone
CID 139180110
1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone
CID 10636645
(4-amino-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl)-phenylmethanone
CID 15712470
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
1-(3-methyl-6-piperidin-1-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139326481
[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 11762535
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 18396555
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490

Frequently Asked Questions

What is the IUPAC name of 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone?
The IUPAC name of 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone (CID 19996579) is 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone.
What is the SMILES notation for 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone?
The canonical SMILES for 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone is CNC1Cc2c(I)ccc3c2C(C1)CN3C(C)=O.
What is the InChIKey of 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone?
The InChIKey is ZUUMJRJGZSSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-8(18)17-7-9-5-10(16-2)6-11-12(15)3-4-13(17)14(9)11/h3-4,9-10,16H,5-7H2,1-2H3.
What are the key properties of 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone?
1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone has a molecular weight of 356.21 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone is sourced from PubChem (CID 19996579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).