propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

C24H25N3O3 — CID 58149406

IUPACpropan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCOc1cccnc1Cn1c2c(c3cc(C#N)ccc31)C[C@H](CC(=O)OC(C)C)C2
InChIInChI=1S/C24H25N3O3/c1-15(2)30-24(28)12-17-10-19-18-9-16(13-25)6-7-21(18)27(22(19)11-17)14-20-23(29-3)5-4-8-26-20/h4-9,15,17H,10-12,14H2,1-3H3/t17-/m0/s1
InChIKeyVMZRZHWMTZCLOM-KRWDZBQOSA-N
MW403.48 g/mol
LogP4.02
Rot. Bonds6

About propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (PubChem CID 58149406) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
PubChem CID58149406
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namepropan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCOc1cccnc1Cn1c2c(c3cc(C#N)ccc31)C[C@H](CC(=O)OC(C)C)C2
InChIInChI=1S/C24H25N3O3/c1-15(2)30-24(28)12-17-10-19-18-9-16(13-25)6-7-21(18)27(22(19)11-17)14-20-23(29-3)5-4-8-26-20/h4-9,15,17H,10-12,14H2,1-3H3/t17-/m0/s1
InChIKeyVMZRZHWMTZCLOM-KRWDZBQOSA-N
XLogP4.02
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (CID 58149406) is propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is COc1cccnc1Cn1c2c(c3cc(C#N)ccc31)C[C@H](CC(=O)OC(C)C)C2.
What is the InChIKey of propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The InChIKey is VMZRZHWMTZCLOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15(2)30-24(28)12-17-10-19-18-9-16(13-25)6-7-21(18)27(22(19)11-17)14-20-23(29-3)5-4-8-26-20/h4-9,15,17H,10-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is sourced from PubChem (CID 58149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).