1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

C43H40F3N5O4 — CID 126562270

IUPAC1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESC=N/C(=C\C(=C/C)C(=O)NCc1cccc(C(F)(F)F)c1)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(Cn2ccc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C43H40F3N5O4/c1-3-30(40(52)48-26-28-10-8-13-32(23-28)43(44,45)46)24-38(47-2)36-25-33(50-19-5-4-6-20-50)16-17-37(36)49-41(53)31-12-7-11-29(22-31)27-51-21-18-34-35(42(54)55)14-9-15-39(34)51/h3,7-18,21-25H,2,4-6,19-20,26-27H2,1H3,(H,48,52)(H,49,53)(H,54,55)/b30-3+,38-24-
InChIKeyLIXBGMBOGHWANN-TWQBOVQHSA-N
MW747.82 g/mol
LogP8.95
Rot. Bonds12

About 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (PubChem CID 126562270) has the molecular formula C43H40F3N5O4 and a molecular weight of 747.82 g/mol. Its IUPAC name is 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
PubChem CID126562270
Molecular FormulaC43H40F3N5O4
Molecular Weight747.82 g/mol
Exact Mass747.30
IUPAC Name1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESC=N/C(=C\C(=C/C)C(=O)NCc1cccc(C(F)(F)F)c1)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(Cn2ccc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C43H40F3N5O4/c1-3-30(40(52)48-26-28-10-8-13-32(23-28)43(44,45)46)24-38(47-2)36-25-33(50-19-5-4-6-20-50)16-17-37(36)49-41(53)31-12-7-11-29(22-31)27-51-21-18-34-35(42(54)55)14-9-15-39(34)51/h3,7-18,21-25H,2,4-6,19-20,26-27H2,1H3,(H,48,52)(H,49,53)(H,54,55)/b30-3+,38-24-
InChIKeyLIXBGMBOGHWANN-TWQBOVQHSA-N
XLogP8.95
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (CID 126562270) is 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is C=N/C(=C\C(=C/C)C(=O)NCc1cccc(C(F)(F)F)c1)c1cc(N2CCCCC2)ccc1NC(=O)c1cccc(Cn2ccc3c(C(=O)O)cccc32)c1.
What is the InChIKey of 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is LIXBGMBOGHWANN-TWQBOVQHSA-N. The full InChI is InChI=1S/C43H40F3N5O4/c1-3-30(40(52)48-26-28-10-8-13-32(23-28)43(44,45)46)24-38(47-2)36-25-33(50-19-5-4-6-20-50)16-17-37(36)49-41(53)31-12-7-11-29(22-31)27-51-21-18-34-35(42(54)55)14-9-15-39(34)51/h3,7-18,21-25H,2,4-6,19-20,26-27H2,1H3,(H,48,52)(H,49,53)(H,54,55)/b30-3+,38-24-.
What are the key properties of 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 747.82 g/mol, XLogP of 8.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 126562270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).