N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C30H28F2N4O2 — CID 59762407

IUPACN-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H28F2N4O2/c1-17(2)29-28(30(37)34-15-20-8-11-24(31)25(32)13-20)23-10-9-21(27-18(3)35-38-19(27)4)14-26(23)36(29)16-22-7-5-6-12-33-22/h5-14,17H,15-16H2,1-4H3,(H,34,37)
InChIKeyVVOMVPNMXUMSPY-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.69
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762407) has the molecular formula C30H28F2N4O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762407
Molecular FormulaC30H28F2N4O2
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H28F2N4O2/c1-17(2)29-28(30(37)34-15-20-8-11-24(31)25(32)13-20)23-10-9-21(27-18(3)35-38-19(27)4)14-26(23)36(29)16-22-7-5-6-12-33-22/h5-14,17H,15-16H2,1-4H3,(H,34,37)
InChIKeyVVOMVPNMXUMSPY-UHFFFAOYSA-N
XLogP6.69
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

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6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
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(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57392014
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57400698
3-(1,2-benzoxazol-3-yl)-4-[1-[2-(2H-imidazol-2-yl)ethyl]indol-3-yl]pyrrole-2,5-dione
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1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
4-Anilino-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide
CID 70689554
6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2(3H)-one
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US10053454, Example 57
CID 90383666
US10112941, Example 1
CID 118196517

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762407) is N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is Cc1noc(C)c1-c1ccc2c(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-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is VVOMVPNMXUMSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O2/c1-17(2)29-28(30(37)34-15-20-8-11-24(31)25(32)13-20)23-10-9-21(27-18(3)35-38-19(27)4)14-26(23)36(29)16-22-7-5-6-12-33-22/h5-14,17H,15-16H2,1-4H3,(H,34,37).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 6.69, 7 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-(3,5-dimethyl-1,2-oxazol-4-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).