2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile

C22H29N5O — CID 87519312

IUPAC2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(CC#N)C3)c2)CC1
InChIInChI=1S/C22H29N5O/c1-17(2)25-11-13-26(14-12-25)22(28)19-3-4-21-18(15-19)5-9-27(21)20-6-8-24(16-20)10-7-23/h3-5,9,15,17,20H,6,8,10-14,16H2,1-2H3
InChIKeyACSCHXPGRQCZTD-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.58
Rot. Bonds4

About 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile

2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile (PubChem CID 87519312) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile
PubChem CID87519312
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(CC#N)C3)c2)CC1
InChIInChI=1S/C22H29N5O/c1-17(2)25-11-13-26(14-12-25)22(28)19-3-4-21-18(15-19)5-9-27(21)20-6-8-24(16-20)10-7-23/h3-5,9,15,17,20H,6,8,10-14,16H2,1-2H3
InChIKeyACSCHXPGRQCZTD-UHFFFAOYSA-N
XLogP2.58
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile (CID 87519312) is 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile is CC(C)N1CCN(C(=O)c2ccc3c(ccn3C3CCN(CC#N)C3)c2)CC1.
What is the InChIKey of 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile?
The InChIKey is ACSCHXPGRQCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17(2)25-11-13-26(14-12-25)22(28)19-3-4-21-18(15-19)5-9-27(21)20-6-8-24(16-20)10-7-23/h3-5,9,15,17,20H,6,8,10-14,16H2,1-2H3.
What are the key properties of 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile?
2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 87519312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).