[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate

C18H17N3O3 — CID 175893194

IUPAC[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CC12CC(OC(N)=O)(C1)C2
InChIInChI=1S/C18H17N3O3/c1-11-12(6-22)2-3-15-14(11)4-13(5-19)21(15)10-17-7-18(8-17,9-17)24-16(20)23/h2-4,6H,7-10H2,1H3,(H2,20,23)
InChIKeyQRWZIMHQIJGQET-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.65
Rot. Bonds4

About [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate

[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate (PubChem CID 175893194) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate.

Molecular Properties

Compound Name[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate
PubChem CID175893194
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CC12CC(OC(N)=O)(C1)C2
InChIInChI=1S/C18H17N3O3/c1-11-12(6-22)2-3-15-14(11)4-13(5-19)21(15)10-17-7-18(8-17,9-17)24-16(20)23/h2-4,6H,7-10H2,1H3,(H2,20,23)
InChIKeyQRWZIMHQIJGQET-UHFFFAOYSA-N
XLogP2.65
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate?
The IUPAC name of [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate (CID 175893194) is [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate.
What is the SMILES notation for [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate?
The canonical SMILES for [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate is Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(OC(N)=O)(C1)C2.
What is the InChIKey of [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate?
The InChIKey is QRWZIMHQIJGQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-12(6-22)2-3-15-14(11)4-13(5-19)21(15)10-17-7-18(8-17,9-17)24-16(20)23/h2-4,6H,7-10H2,1H3,(H2,20,23).
What are the key properties of [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate?
[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate is sourced from PubChem (CID 175893194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).