methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate

C29H35FN4O3 — CID 118342584

IUPACmethyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(OC)c(C3CCN(C(C)C)CC3)c2F)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C29H35FN4O3/c1-17(2)33-13-11-20(12-14-33)25-24(36-5)10-9-23(27(25)30)34(18(3)4)28-26(29(35)37-6)21-8-7-19(16-31)15-22(21)32-28/h7-10,15,17-18,20,32H,11-14H2,1-6H3
InChIKeyIQPASPDIBGHIPG-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.11
Rot. Bonds7

About methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate

methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate (PubChem CID 118342584) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
PubChem CID118342584
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Namemethyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(OC)c(C3CCN(C(C)C)CC3)c2F)C(C)C)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C29H35FN4O3/c1-17(2)33-13-11-20(12-14-33)25-24(36-5)10-9-23(27(25)30)34(18(3)4)28-26(29(35)37-6)21-8-7-19(16-31)15-22(21)32-28/h7-10,15,17-18,20,32H,11-14H2,1-6H3
InChIKeyIQPASPDIBGHIPG-UHFFFAOYSA-N
XLogP6.11
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate (CID 118342584) is methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate is COC(=O)c1c(N(c2ccc(OC)c(C3CCN(C(C)C)CC3)c2F)C(C)C)[nH]c2cc(C#N)ccc12.
What is the InChIKey of methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate?
The InChIKey is IQPASPDIBGHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-17(2)33-13-11-20(12-14-33)25-24(36-5)10-9-23(27(25)30)34(18(3)4)28-26(29(35)37-6)21-8-7-19(16-31)15-22(21)32-28/h7-10,15,17-18,20,32H,11-14H2,1-6H3.
What are the key properties of methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate?
methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 6.11, 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-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate is sourced from PubChem (CID 118342584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).