methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate

C32H40N4O3 — CID 118342481

IUPACmethyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C32H40N4O3/c1-5-23-7-8-26(19-28(23)24-10-14-35(15-11-24)25-12-16-39-17-13-25)36(21(2)3)31-30(32(37)38-4)27-9-6-22(20-33)18-29(27)34-31/h6-9,18-19,21,24-25,34H,5,10-17H2,1-4H3
InChIKeyPMAWJVQMQLTRLI-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.29
Rot. Bonds7

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

methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate (PubChem CID 118342481) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
PubChem CID118342481
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Namemethyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
SMILESCCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C32H40N4O3/c1-5-23-7-8-26(19-28(23)24-10-14-35(15-11-24)25-12-16-39-17-13-25)36(21(2)3)31-30(32(37)38-4)27-9-6-22(20-33)18-29(27)34-31/h6-9,18-19,21,24-25,34H,5,10-17H2,1-4H3
InChIKeyPMAWJVQMQLTRLI-UHFFFAOYSA-N
XLogP6.29
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate (CID 118342481) is methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate is CCc1ccc(N(c2[nH]c3cc(C#N)ccc3c2C(=O)OC)C(C)C)cc1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate?
The InChIKey is PMAWJVQMQLTRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-5-23-7-8-26(19-28(23)24-10-14-35(15-11-24)25-12-16-39-17-13-25)36(21(2)3)31-30(32(37)38-4)27-9-6-22(20-33)18-29(27)34-31/h6-9,18-19,21,24-25,34H,5,10-17H2,1-4H3.
What are the key properties of methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate?
methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate is sourced from PubChem (CID 118342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).