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

C30H25N5O4 — CID 67251093

IUPACpropan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)NC1Cc2c(n(Cc3cccnc3N3C(=O)c4ccccc4C3=O)c3ccc(C#N)cc23)C1
InChIInChI=1S/C30H25N5O4/c1-17(2)39-30(38)33-20-13-24-23-12-18(15-31)9-10-25(23)34(26(24)14-20)16-19-6-5-11-32-27(19)35-28(36)21-7-3-4-8-22(21)29(35)37/h3-12,17,20H,13-14,16H2,1-2H3,(H,33,38)
InChIKeyBXRQMNTVLFYKDN-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.36
Rot. Bonds5

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

propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (PubChem CID 67251093) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
PubChem CID67251093
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Namepropan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)NC1Cc2c(n(Cc3cccnc3N3C(=O)c4ccccc4C3=O)c3ccc(C#N)cc23)C1
InChIInChI=1S/C30H25N5O4/c1-17(2)39-30(38)33-20-13-24-23-12-18(15-31)9-10-25(23)34(26(24)14-20)16-19-6-5-11-32-27(19)35-28(36)21-7-3-4-8-22(21)29(35)37/h3-12,17,20H,13-14,16H2,1-2H3,(H,33,38)
InChIKeyBXRQMNTVLFYKDN-UHFFFAOYSA-N
XLogP4.36
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (CID 67251093) is propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is CC(C)OC(=O)NC1Cc2c(n(Cc3cccnc3N3C(=O)c4ccccc4C3=O)c3ccc(C#N)cc23)C1.
What is the InChIKey of propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The InChIKey is BXRQMNTVLFYKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-17(2)39-30(38)33-20-13-24-23-12-18(15-31)9-10-25(23)34(26(24)14-20)16-19-6-5-11-32-27(19)35-28(36)21-7-3-4-8-22(21)29(35)37/h3-12,17,20H,13-14,16H2,1-2H3,(H,33,38).
What are the key properties of propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate has a molecular weight of 519.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is sourced from PubChem (CID 67251093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).