1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone

C29H25N3O3 — CID 174483590

IUPAC1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ccccc12.CC(=O)n1ccc2ccccc21.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/2C10H9NO.C9H7NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10;11-6-7-5-10-9-4-2-1-3-8(7)9/h2-7H,1H3;2-6,11H,1H3;1-6,10H
InChIKeyXTQIHUGVBACOBE-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.65
Rot. Bonds2

About 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone

1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone (PubChem CID 174483590) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone
PubChem CID174483590
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ccccc12.CC(=O)n1ccc2ccccc21.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/2C10H9NO.C9H7NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10;11-6-7-5-10-9-4-2-1-3-8(7)9/h2-7H,1H3;2-6,11H,1H3;1-6,10H
InChIKeyXTQIHUGVBACOBE-UHFFFAOYSA-N
XLogP6.65
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
N-(1-acetylindol-6-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 66674873
N-[2-[2-(1H-indole-3-carbonylamino)ethylamino]ethyl]indole-1-carboxamide;hydrochloride
CID 70244247
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
1H-indole-3-carbaldehyde;quinoline
CID 174622034
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
1-(3H-benzo[e]indol-1-yl)ethanone
CID 170857784
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 15080381
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
1-(6-acetyl-3H-pyrrolo[2,3-c]carbazol-1-yl)ethanone
CID 12664561
N-oxo-1H-indole-3-carboxamide
CID 88522766

Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone?
The IUPAC name of 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone (CID 174483590) is 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone is CC(=O)c1c[nH]c2ccccc12.CC(=O)n1ccc2ccccc21.O=Cc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone?
The InChIKey is XTQIHUGVBACOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO.C9H7NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10;11-6-7-5-10-9-4-2-1-3-8(7)9/h2-7H,1H3;2-6,11H,1H3;1-6,10H.
What are the key properties of 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone?
1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone has a molecular weight of 463.54 g/mol, XLogP of 6.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-carbaldehyde;1-indol-1-ylethanone;1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 174483590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).