3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile

C18H24N4O — CID 90232044

IUPAC3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1
InChIInChI=1S/C18H24N4O/c1-13-10-21(7-6-20-13)11-17(23)22-12-18(2,3)15-5-4-14(9-19)8-16(15)22/h4-5,8,13,20H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyYMUDNBGWCFHBEV-CYBMUJFWSA-N
MW312.42 g/mol
LogP1.48
Rot. Bonds2

About 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile

3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile (PubChem CID 90232044) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile
PubChem CID90232044
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1
InChIInChI=1S/C18H24N4O/c1-13-10-21(7-6-20-13)11-17(23)22-12-18(2,3)15-5-4-14(9-19)8-16(15)22/h4-5,8,13,20H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyYMUDNBGWCFHBEV-CYBMUJFWSA-N
XLogP1.48
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile (CID 90232044) is 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(C#N)cc32)CCN1.
What is the InChIKey of 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile?
The InChIKey is YMUDNBGWCFHBEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-10-21(7-6-20-13)11-17(23)22-12-18(2,3)15-5-4-14(9-19)8-16(15)22/h4-5,8,13,20H,6-7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile?
3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile is sourced from PubChem (CID 90232044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).