(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

C21H29NO — CID 44626619

IUPAC(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
InChIKeyNBMMIBNZVQFQEO-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.70
Rot. Bonds6

About (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 44626619) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID44626619
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
InChIKeyNBMMIBNZVQFQEO-UHFFFAOYSA-N
XLogP5.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 44626619) is (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone is CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21.
What is the InChIKey of (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is NBMMIBNZVQFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3.
What are the key properties of (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
(1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 311.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 44626619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).