propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

C22H21BrN4O2 — CID 66933640

IUPACpropan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)NC1Cc2c(n(Cc3ccncc3Br)c3ccc(C#N)cc23)C1
InChIInChI=1S/C22H21BrN4O2/c1-13(2)29-22(28)26-16-8-18-17-7-14(10-24)3-4-20(17)27(21(18)9-16)12-15-5-6-25-11-19(15)23/h3-7,11,13,16H,8-9,12H2,1-2H3,(H,26,28)
InChIKeyYLYGHVAJABBYIC-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.32
Rot. Bonds4

About propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (PubChem CID 66933640) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
PubChem CID66933640
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Namepropan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)NC1Cc2c(n(Cc3ccncc3Br)c3ccc(C#N)cc23)C1
InChIInChI=1S/C22H21BrN4O2/c1-13(2)29-22(28)26-16-8-18-17-7-14(10-24)3-4-20(17)27(21(18)9-16)12-15-5-6-25-11-19(15)23/h3-7,11,13,16H,8-9,12H2,1-2H3,(H,26,28)
InChIKeyYLYGHVAJABBYIC-UHFFFAOYSA-N
XLogP4.32
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (CID 66933640) is propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is CC(C)OC(=O)NC1Cc2c(n(Cc3ccncc3Br)c3ccc(C#N)cc23)C1.
What is the InChIKey of propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The InChIKey is YLYGHVAJABBYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-13(2)29-22(28)26-16-8-18-17-7-14(10-24)3-4-20(17)27(21(18)9-16)12-15-5-6-25-11-19(15)23/h3-7,11,13,16H,8-9,12H2,1-2H3,(H,26,28).
What are the key properties of propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate has a molecular weight of 453.34 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is sourced from PubChem (CID 66933640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).