N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C27H26F2N4O2 — CID 74959745

IUPACN-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCON=Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H26F2N4O2/c1-17(2)26-25(27(34)31-14-18-8-10-22(28)23(29)12-18)21-9-7-19(15-32-35-3)13-24(21)33(26)16-20-6-4-5-11-30-20/h4-13,15,17H,14,16H2,1-3H3,(H,31,34)
InChIKeyNGISWOXSQXABKS-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.40
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 74959745) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID74959745
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCON=Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H26F2N4O2/c1-17(2)26-25(27(34)31-14-18-8-10-22(28)23(29)12-18)21-9-7-19(15-32-35-3)13-24(21)33(26)16-20-6-4-5-11-30-20/h4-13,15,17H,14,16H2,1-3H3,(H,31,34)
InChIKeyNGISWOXSQXABKS-UHFFFAOYSA-N
XLogP5.40
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 74959745) is N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CON=Cc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is NGISWOXSQXABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-17(2)26-25(27(34)31-14-18-8-10-22(28)23(29)12-18)21-9-7-19(15-32-35-3)13-24(21)33(26)16-20-6-4-5-11-30-20/h4-13,15,17H,14,16H2,1-3H3,(H,31,34).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 74959745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).