3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile

C31H27N5O2 — CID 18382009

IUPAC3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
SMILESCn1c2ccccc2c2c3c(ccc21)C(=O)N(CCN1CCC(Cc2c[nH]c4ccc(C#N)cc24)C1)C3=O
InChIInChI=1S/C31H27N5O2/c1-34-26-5-3-2-4-22(26)28-27(34)9-7-23-29(28)31(38)36(30(23)37)13-12-35-11-10-20(18-35)14-21-17-33-25-8-6-19(16-32)15-24(21)25/h2-9,15,17,20,33H,10-14,18H2,1H3
InChIKeyIVJUBXRGHLBFJN-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.85
Rot. Bonds5

About 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile

3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 18382009) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID18382009
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Name3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
SMILESCn1c2ccccc2c2c3c(ccc21)C(=O)N(CCN1CCC(Cc2c[nH]c4ccc(C#N)cc24)C1)C3=O
InChIInChI=1S/C31H27N5O2/c1-34-26-5-3-2-4-22(26)28-27(34)9-7-23-29(28)31(38)36(30(23)37)13-12-35-11-10-20(18-35)14-21-17-33-25-8-6-19(16-32)15-24(21)25/h2-9,15,17,20,33H,10-14,18H2,1H3
InChIKeyIVJUBXRGHLBFJN-UHFFFAOYSA-N
XLogP4.85
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile (CID 18382009) is 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile is Cn1c2ccccc2c2c3c(ccc21)C(=O)N(CCN1CCC(Cc2c[nH]c4ccc(C#N)cc24)C1)C3=O.
What is the InChIKey of 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is IVJUBXRGHLBFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-34-26-5-3-2-4-22(26)28-27(34)9-7-23-29(28)31(38)36(30(23)37)13-12-35-11-10-20(18-35)14-21-17-33-25-8-6-19(16-32)15-24(21)25/h2-9,15,17,20,33H,10-14,18H2,1H3.
What are the key properties of 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 18382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).