N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

C25H21N5O — CID 18846875

IUPACN,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESN#CCN(CC#N)C(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12
InChIInChI=1S/C25H21N5O/c26-14-16-30(17-15-27)24(31)11-5-8-20-19-7-2-4-10-22(19)29-25(20)23-13-12-18-6-1-3-9-21(18)28-23/h1-4,6-7,9-10,12-13,29H,5,8,11,16-17H2
InChIKeyIUXRNNZAHJBONU-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.58
Rot. Bonds7

About N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18846875) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18846875
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC NameN,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESN#CCN(CC#N)C(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12
InChIInChI=1S/C25H21N5O/c26-14-16-30(17-15-27)24(31)11-5-8-20-19-7-2-4-10-22(19)29-25(20)23-13-12-18-6-1-3-9-21(18)28-23/h1-4,6-7,9-10,12-13,29H,5,8,11,16-17H2
InChIKeyIUXRNNZAHJBONU-UHFFFAOYSA-N
XLogP4.58
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18846875) is N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is N#CCN(CC#N)C(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12.
What is the InChIKey of N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is IUXRNNZAHJBONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c26-14-16-30(17-15-27)24(31)11-5-8-20-19-7-2-4-10-22(19)29-25(20)23-13-12-18-6-1-3-9-21(18)28-23/h1-4,6-7,9-10,12-13,29H,5,8,11,16-17H2.
What are the key properties of N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 407.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18846875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).