2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile

C29H36N4O — CID 126652192

IUPAC2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C)C(C)C)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C29H36N4O/c1-5-22-7-8-24(15-27(22)23-10-12-32(13-11-23)25-17-34-18-25)33(19(2)3)29-20(4)26-9-6-21(16-30)14-28(26)31-29/h6-9,14-15,19,23,25,31H,5,10-13,17-18H2,1-4H3
InChIKeyRIGWOUBSWGTLMA-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.04
Rot. Bonds6

About 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile

2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile (PubChem CID 126652192) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile
PubChem CID126652192
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C)C(C)C)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C29H36N4O/c1-5-22-7-8-24(15-27(22)23-10-12-32(13-11-23)25-17-34-18-25)33(19(2)3)29-20(4)26-9-6-21(16-30)14-28(26)31-29/h6-9,14-15,19,23,25,31H,5,10-13,17-18H2,1-4H3
InChIKeyRIGWOUBSWGTLMA-UHFFFAOYSA-N
XLogP6.04
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile (CID 126652192) is 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile is CCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C)C(C)C)cc1C1CCN(C2COC2)CC1.
What is the InChIKey of 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile?
The InChIKey is RIGWOUBSWGTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-5-22-7-8-24(15-27(22)23-10-12-32(13-11-23)25-17-34-18-25)33(19(2)3)29-20(4)26-9-6-21(16-30)14-28(26)31-29/h6-9,14-15,19,23,25,31H,5,10-13,17-18H2,1-4H3.
What are the key properties of 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile?
2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile has a molecular weight of 456.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]-N-propan-2-ylanilino]-3-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 126652192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).