ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

C22H24N4O3 — CID 123273300

IUPACethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCCOC(=O)NC1Cc2c(n(Cc3ccccn3)c3ccc(C=NOC)cc23)C1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(27)25-17-11-19-18-10-15(13-24-28-2)7-8-20(18)26(21(19)12-17)14-16-6-4-5-9-23-16/h4-10,13,17H,3,11-12,14H2,1-2H3,(H,25,27)
InChIKeyYLQQFSBCPVMUEN-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.28
Rot. Bonds6

About ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (PubChem CID 123273300) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
PubChem CID123273300
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCCOC(=O)NC1Cc2c(n(Cc3ccccn3)c3ccc(C=NOC)cc23)C1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(27)25-17-11-19-18-10-15(13-24-28-2)7-8-20(18)26(21(19)12-17)14-16-6-4-5-9-23-16/h4-10,13,17H,3,11-12,14H2,1-2H3,(H,25,27)
InChIKeyYLQQFSBCPVMUEN-UHFFFAOYSA-N
XLogP3.28
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The IUPAC name of ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (CID 123273300) is ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The canonical SMILES for ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is CCOC(=O)NC1Cc2c(n(Cc3ccccn3)c3ccc(C=NOC)cc23)C1.
What is the InChIKey of ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The InChIKey is YLQQFSBCPVMUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-29-22(27)25-17-11-19-18-10-15(13-24-28-2)7-8-20(18)26(21(19)12-17)14-16-6-4-5-9-23-16/h4-10,13,17H,3,11-12,14H2,1-2H3,(H,25,27).
What are the key properties of ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is sourced from PubChem (CID 123273300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).